基本信息
孙宜阳 男 博导 中国科学院上海硅酸盐研究所
电子邮件： yysun@mail.sic.ac.cn
通信地址： 上海市嘉定区和硕路585号
邮政编码： 201899
电子邮件： yysun@mail.sic.ac.cn
通信地址： 上海市嘉定区和硕路585号
邮政编码： 201899
招生信息
招生专业
080501-材料物理与化学
070304-物理化学
070304-物理化学
招生方向
无机功能材料中的缺陷工程
基于第一性原理计算的新能源材料设计
基于第一性原理计算的新能源材料设计
教育背景
2000-07--2004-09 新加坡国立大学物理系 博士学位
1996-09--1999-06 厦门大学物理系 硕士学位
1992-09--1996-06 吉林大学材料科学系 学士学位
1996-09--1999-06 厦门大学物理系 硕士学位
1992-09--1996-06 吉林大学材料科学系 学士学位
工作经历
工作简历
2017-03~现在, 中国科学院上海硅酸盐研究所, 研究员
2015-02~2018-02,美国伦斯勒理工学院物理系, 研究科学家
2010-02~2015-02,美国伦斯勒理工学院物理系, 研究助理教授
2008-02~2010-02,美国伦斯勒理工学院物理系, 博士后
2006-10~2008-01,美国可再生能源国家实验室, 博士后
2004-09~2006-09,新加坡国立大学物理系, 博士后
2015-02~2018-02,美国伦斯勒理工学院物理系, 研究科学家
2010-02~2015-02,美国伦斯勒理工学院物理系, 研究助理教授
2008-02~2010-02,美国伦斯勒理工学院物理系, 博士后
2006-10~2008-01,美国可再生能源国家实验室, 博士后
2004-09~2006-09,新加坡国立大学物理系, 博士后
出版信息
发表论文
[1] Shen, Junhua, Zhu, Weiguang, Lian, Zhen, Lin, Aming, Shi, SuFei, Yang, Kun, Li, Mingxin, Zhao, Dong, Sun, YiYang, Lian, Jie. Metal Ion-Incorporated Lead-Free Perovskites toward Broadband Photodetectors. ACS APPLIED ELECTRONIC MATERIALS. 2023, 第 9 作者http://dx.doi.org/10.1021/acsaelm.2c01265.
[2] Zhang, Fan, Gao, Weiwei, Cruz, Greis J, Sun, Yiyang, Zhang, Peihong, Zhao, Jijun. Giant excitonic effects in vacancy-ordered double perovskites. PHYSICAL REVIEW B[J]. 2023, 第 4 作者107(23): http://dx.doi.org/10.1103/PhysRevB.107.235119.
[3] Zhou, Tianrui, Wang, Yunluo, Zhang, Han, Pan, Zesheng, Ma, Xueqing, Sun, Yiyang, Chen, Haijie, Wang, Lianjun, Jiang, Wan. Syntheses, Structures, and Photoluminescence of Copper-Based Halides. INORGANIC CHEMISTRY[J]. 2023, 第 6 作者62(19): 7376-7384, http://dx.doi.org/10.1021/acs.inorgchem.3c00580.
[4] Shi, Jing, Lin, Aming, Wu, Xiaowei, Wei, SuHuai, Sun, YiYang. First-principles study of the distribution of excess intercalated lithium in Li3V2O5 with a disordered rock-salt structure. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2023, 第 5 作者 通讯作者 11(27): 14819-14825, http://dx.doi.org/10.1039/d3ta01466e.
[5] Wang, Meng, Chen, Jie, Tian, Zhangliu, Dai, Wenrui, Cui, Baihua, Cui, Xinhang, Wang, Dong, Xiao, Yukun, Lian, Xu, Jiang, Chonglai, Yang, Haotian, Wang, Yihe, Sun, Zejun, Ding, Yishui, Sun, YiYang, Zhang, Jia, Chen, Wei. Facet-controlled bifunctional WO3 photocathodes for high-performance photo-assisted Li-O-2 batteries. ENERGY & ENVIRONMENTAL SCIENCE[J]. 2023, 第 15 作者16(2): 523-534, http://dx.doi.org/10.1039/d2ee03724f.
[6] Wu, Haodi, Wang, Qian, Zhang, Ao, Niu, Guangda, Nikl, Martin, Ming, Chen, Zhu, Jinsong, Zhou, Zhengyang, Sun, YiYang, Nan, Guangjun, Ren, Guohao, Wu, Yuntao, Tang, Jiang. One-dimensional scintillator film with benign grain boundaries for high-resolution and fast x-ray imaging. SCIENCE ADVANCES[J]. 2023, 第 9 作者9(30): http://dx.doi.org/10.1126/sciadv.adh1789.
[7] Wuliji, Hexige, Ma, Yupeng, Chen, Heyang, Wei, TianRan, Zhao, Kunpeng, Sun, YiYang, Shi, Xun. Dynamical approach to the atomic and electronic structures of the ductile semiconductor Ag2S. JOURNAL OF CHEMICAL PHYSICS[J]. 2023, 第 6 作者 通讯作者 158(24): http://dx.doi.org/10.1063/5.0154820.
[8] Xue, Zhongjun, Chen, Lu, Zhao, Shuwen, Yang, Fan, An, Ran, Wang, Linwei, Sun, YiYang, Feng, He, Ding, Dongzhou. Enhancement of Scintillation Properties of LYSO:Ce Crystals by Al Codoping. CRYSTAL GROWTH & DESIGN[J]. 2023, 第 7 作者 通讯作者 23(6): 4562-4570, http://dx.doi.org/10.1021/acs.cgd.3c00313.
[9] Qiu, Pengfei, Cheng, Jun, Chai, Jun, Du, Xiaolong, Xia, Xugui, Ming, Chen, Zhu, Chenxi, Yang, Jiong, Sun, YiYang, Xu, Fangfang, Shi, Xun, Chen, Lidong. Exceptionally Heavy Doping Boosts the Performance of Iron Silicide for Refractory Thermoelectrics. ADVANCED ENERGY MATERIALS[J]. 2022, 第 9 作者 通讯作者 12(18): http://dx.doi.org/10.1002/aenm.202200247.
[10] Ming, Chen, Wang, Han, West, Damien, Zhang, Shengbai, Sun, YiYang. Defect tolerance in CsPbI3: reconstruction of the potential energy landscape and band degeneracy in spin-orbit coupling. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2022, 第 5 作者 通讯作者 10(6): 3018-3024, http://dx.doi.org/10.1039/d1ta08995a.
[11] Wang, Yuandong, Lin, Aming, Chai, Jun, Ming, Chen, Sun, YiYang. First-Principles Design of Na-ion Superionic Conductors: Interstitial-Based Na Diffusion in NaCuZrS3. CHEMISTRY-A EUROPEAN JOURNAL[J]. 2022, 第 5 作者 通讯作者 28(32): http://dx.doi.org/10.1002/chem.202200234.
[12] Chen, Jie, Xie, Weiyu, Li, Kaihang, Sun, YiYang. Revised local atomic potential method for predicting properties of energetic materials. JOURNAL OF ENERGETIC MATERIALS[J]. 2022, 第 4 作者 通讯作者 40(3): 326-342, http://dx.doi.org/10.1080/07370652.2021.1877851.
[13] 吴晓维, 明辰, 石晶, 王涵, Damien, West, 张绳百, 孙宜阳. Defects in Statically Unstable Solids: The Case for Cubic Perovskite α-CsPbI3. 中国物理快报:英文版[J]. 2022, 第 8 作者39(4): 28-35, http://lib.cqvip.com/Qikan/Article/Detail?id=7107683240.
[14] Shao, Zewei, Huang, Aibin, Ming, Chen, Bell, John, Yu, Pu, Sun, YiYang, Jin, Liangmao, Ma, Liyun, Luo, Hongjie, Jin, Ping, Cao, Xun. All-solid-state proton-based tandem structures for fast-switching electrochromic devices. NATURE ELECTRONICS[J]. 2022, 第 6 作者 通讯作者 5(1): 45-52,
[15] Wu, Xiaowei, Ming, Chen, Gao, Weiwei, Shi, Jing, Zhao, Kunpeng, Wang, Han, Sun, YiYang. Effect of liquidlike cations on electronic and defect properties of solid solutions of Cu2Te and Ag2Te. PHYSICAL REVIEW B[J]. 2022, 第 7 作者 通讯作者 105(19): http://dx.doi.org/10.1103/PhysRevB.105.195206.
[16] Lin Aming, Sun Yiyang. Stability of Low-index Surfaces of Cs2SnI6 Studied by First-principles Calculations. JOURNAL OF INORGANIC MATERIALS[J]. 2022, 第 2 作者 通讯作者 37(6): 691-696,
[17] Ming, Chen, Chen, Zhizhong, Zhang, Fan, Gong, Shuiping, Wu, Xiaowei, Jiang, Jie, Ye, Tang, Xu, Qing, Yang, Ke, Wang, Liang, Cao, Xun, Yang, Songwang, Zhang, Shengbai, Zhang, Yong, Shi, Jian, Sun, YiYang. Mixed Chalcogenide-Halides for Stable, Lead-Free and Defect-Tolerant Photovoltaics: Computational Screening and Experimental Validation of CuBiSCl2 with Ideal Band Gap. ADVANCED FUNCTIONAL MATERIALS[J]. 2022, 第 16 作者 通讯作者 32(27): http://dx.doi.org/10.1002/adfm.202112682.
[18] Chen, Zhizhong, Xu, Rui, Ma, Sijie, Ma, Yuan, Hu, Yang, Zhang, Lifu, Guo, Yuwei, Huang, Zhenhan, Wang, Baiwei, Sun, YiYang, Jiang, Jie, Hawks, Ryan, Jia, Ru, Xiang, Yu, Wang, GwoChing, Wertz, Esther A, Tian, Jisen, Gall, Daniel, Chen, Xinchun, Wang, Vei, Gao, Lei, Zhu, Hanyu, Shi, Jian. Searching for Circular Photo Galvanic Effect in Oxyhalide Perovskite Bi4NbO8Cl. ADVANCED FUNCTIONAL MATERIALS[J]. 2022, 第 10 作者 通讯作者 32(47): https://www.doi.org/10.1002/adfm.202206343.
[19] Huang, Zhichao, Lin, Yuxuan, Han, Cheng, Sun, YiYang, Wu, Kai, Chen, Wei. Atomic-Scale Local Work Function Characterizations of Br Islands on Cu(111). JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2021, 第 4 作者 通讯作者 125(14): 7944-7949, http://dx.doi.org/10.1021/acs.jpcc.1c00524.
[20] Li, Mingqing, Meng, Meng, Chen, Jie, Sun, Yiyang, Cheng, Guofeng, Chen, Lu, Zhao, Shuwen, Wan, Bo, Feng, He, Ren, Guohao, Ding, Dongzhou. Abnormal Site Preference of Al and Ga in Gd3Al2.3Ga2.7O12:Ce Crystals. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS[J]. 2021, 第 4 作者258(8): http://dx.doi.org/10.1002/pssb.202000603.
[21] Wang, Cong, Wang, Kaiwen, Feng, Yibo, Li, Chong, Zhou, Xiaoyuan, Gan, Liyong, Feng, Yajie, Zhou, Hanjun, Zhang, Bin, Qu, Xianlin, Li, Hui, Li, Jieyuan, Li, Ang, Sun, Yiyang, Zhang, Shengbai, Yang, Guo, Guo, Yizhong, Yang, Shize, Zhou, Tianhua, Dong, Fan, Zheng, Kun, Wang, Lihua, Huang, Jun, Zhang, Ze, Han, Xiaodong. Co and Pt Dual-Single-Atoms with Oxygen-Coordinated Co-O-Pt Dimer Sites for Ultrahigh Photocatalytic Hydrogen Evolution Efficiency. ADVANCED MATERIALS[J]. 2021, 第 14 作者33(13): http://dx.doi.org/10.1002/adma.202003327.
[22] Zhu, Weiguang, Shen, Junhua, Li, Mingxin, Yang, Kun, Bu, Wei, Sun, YiYang, Shi, Jian, Lian, Jie. Kinetically Controlled Growth of Sub-Millimeter 2D Cs2SnI6 Nanosheets at the Liquid-Liquid Interface. SMALL[J]. 2021, 第 6 作者17(4): http://dx.doi.org/10.1002/smll.202006279.
[23] Ming, Chen, Wang, Han, West, Damien, Zhang, Shengbai, Sun, YiYang. Defect tolerance in CsPbI3: reconstruction of the potential energy landscape and band degeneracy in spin-orbit coupling. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2021, 第 5 作者 通讯作者
[24] Yu, Zhonghai, Wei, Xiucheng, Zheng, Yixiong, Hui, Haolei, Bian, Mengying, Dhole, Samyak, Seo, JungHun, Sun, YiYang, Jia, Quanxi, Zhang, Shengbai, Yang, Sen, Zeng, Hao. Chalcogenide perovskite BaZrS3 thin-film electronic and optoelectronic devices by low temperature processing. NANO ENERGY[J]. 2021, 第 8 作者85: http://dx.doi.org/10.1016/j.nanoen.2021.105959.
[25] Ma, Zhirui, Yang, Ke, Lian, Xu, Sun, Shuo, Gu, Chengding, Zhang, Jia Lin, West, Damien, Zhang, Shengbai, Liu, Lei, Yuan, Kaidi, Sun, YiYang, Li, Hexing, Chen, Wei. Polarity- and Pressure-Dependent Hydrogen Dynamics on ZnO Polar Surfaces Revealed by Near-Ambient-Pressure X-ray Photoelectron Spectroscopy. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 11 作者 通讯作者 124(46): 25431-25436, http://dx.doi.org/10.1021/acs.jpcc.0c08881.
[26] Chen Jie, Xie Weiyu, Li Kaihang, Zhang Shengbai, Sun Yiyang. Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+DCCSD(T) calculation. CHINESE PHYSICS. B[J]. 2020, 第 5 作者29(1): http://sciencechina.cn/gw.jsp?action=detail.jsp&internal_id=6720936&detailType=1.
[27] Chai, Jun, Shao, Zewei, Wang, Han, Ming, Chen, Oh, Wanseok, Ye, Tang, Zhang, Yong, Cao, Xun, Jin, Ping, Zhang, Shengbai, Sun, YiYang. Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation. SCIENCE CHINA-MATERIALS[J]. 2020, 第 11 作者 通讯作者 63(8): 1579-1587, https://www.webofscience.com/wos/woscc/full-record/WOS:000537359200002.
[28] Chen, Jie, Xie, Weiyu, Li, Kaihang, Zhang, Shengbai, Sun, YiYang. Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+Delta CCSD(T) calculation. CHINESE PHYSICS B[J]. 2020, 第 5 作者 通讯作者 29(1): https://www.webofscience.com/wos/woscc/full-record/WOS:000508831300001.
[29] Pendse, Saloni, Jiang, Jie, Guo, Yuwei, Zhang, Lifu, Chen, Zhizhong, Lu, Zonghuan, Wang, Yuandong, Hu, Yang, Li, Songman, Feng, Jing, Lu, TohMing, Sun, YiYang, Shi, Jian. Unit-Cell-Thick Oxide Synthesis by Film-Based Scavenging. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 12 作者 通讯作者 124(15): 8394-8400, https://www.webofscience.com/wos/woscc/full-record/WOS:000526319300036.
[30] Chen, Ke, Song, Meng, Sun, YiYang, Xu, Hai, Qi, DongChen, Su, Zhenhuang, Gao, Xingyu, Xu, Qian, Hu, Jun, Zhu, Junfa, Zhang, Ranran, Wang, Jie, Zhang, Lei, Cao, Liang, Han, Yuyan, Xiong, Yimin. Defects controlled doping and electrical transport in TiS2 single crystals. APPLIED PHYSICS LETTERS[J]. 2020, 第 3 作者116(12): http://dx.doi.org/10.1063/5.0005170.
[31] Du, Xiaolong, Qiu, Pengfei, Chai, Jun, Mao, Tao, Hu, Ping, Yang, Jiong, Sun, YiYang, Shi, Xun, Chen, Lidong. Doubled Thermoelectric Figure of Merit in p-Type beta-FeSi2 via Synergistically Optimizing Electrical and Thermal Transports. ACS APPLIED MATERIALS & INTERFACES[J]. 2020, 第 7 作者12(11): 12901-12909, http://dx.doi.org/10.1021/acsami.0c00321.
[32] Wei, Xiucheng, Hui, Haolei, Zhao, Chuan, Deng, Chenhua, Han, Mengjiao, Yu, Zhonghai, Sheng, Aaron, Roy, Pinku, Chen, Aiping, Lin, Junhao, Watson, David F, Sun, YiYang, Thomay, Tim, Yang, Sen, Jia, Quanxi, Zhang, Shengbai, Zeng, Hao. Realization of BaZrS3 chalcogenide perovskite thin films for optoelectronics. NANO ENERGY[J]. 2020, 第 12 作者68: http://dx.doi.org/10.1016/j.nanoen.2019.104317.
[33] HanZhang, ChenMing, KeYang, HaoZeng, ShengbaiZhang, YiYangSun. Chalcogenide Perovskite YScS$_{3}$ as a Potential p-Type Transparent Conducting Material. Chinese Physics Letters[J]. 2020, 第 6 作者 通讯作者 37(9): 97201-66, https://cpl.iphy.ac.cn/10.1088/0256-307X/37/9/097201.
[34] Chen, Lu, Ding, Dongzhou, Fasoli, Mauro, Wang, Tiantian, Chen, Xiaopu, Zhao, Shuwen, Chen, Jie, Sun, Yiyang, Li, Jiang, Wu, Yuntao, Feng, He. Role of Yttrium in Thermoluminescence of LYSO:Ce Crystals. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 8 作者124(32): 17726-17732, http://dx.doi.org/10.1021/acs.jpcc.0c03370.
[35] Xiucheng Wei, Haolei Hui, Samanthe Perera, Aaron Sheng, David F Watson, YiYang Sun, Quanxi Jia, Shengbai Zhang, Hao Zeng. Ti-Alloying of BaZrS3 Chalcogenide Perovskite for Photovoltaics. ACS OMEGA[J]. 2020, 第 6 作者5(30): 18579-18583, https://www.webofscience.com/wos/woscc/full-record/WOS:000558752000006.
[36] Sun, Changzhi, Lin, Aming, Li, Wenwen, Jin, Jun, Sun, Yiyang, Yang, Jianhua, Wen, Zhaoyin. In Situ Conversion of Cu3P Nanowires to Mixed Ion/Electron-Conducting Skeleton for Homogeneous Lithium Deposition. ADVANCED ENERGY MATERIALS[J]. 2020, 第 5 作者10(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000498454500001.
[37] Lin, Gaoxin, Wang, Yuandong, Hong, Jinhua, Suenaga, Kazu, Liu, Lijia, Chang, LoYueh, Pao, ChihWen, Zhang, Tao, Zhao, Wei, Huang, Fuqiang, Yang, Minghui, Sun, YiYang, Wang, Jiacheng. Nanoheterostructures of Partially Oxidized RuNi Alloy as Bifunctional Electrocatalysts for Overall Water Splitting. CHEMSUSCHEM[J]. 2020, 第 12 作者13(10): 2739-2744, https://www.webofscience.com/wos/woscc/full-record/WOS:000535041700028.
[38] Ming, Chen, Yang, Ke, Zeng, Hao, Zhang, Shengbai, Sun, YiYang. Octahedron rotation evolution in 2D perovskites and its impact on optoelectronic properties: the case of Ba-Zr-S chalcogenides. MATERIALS HORIZONS[J]. 2020, 第 5 作者 通讯作者 7(11): 2985-2993, http://dx.doi.org/10.1039/d0mh01092h.
[39] Fang, Yuqiang, Dong, Qing, Pan, Jie, Liu, Hanyu, Liu, Pan, Sun, Yiyang, Li, Quanjun, Zhao, Wei, Liu, Bingbing, Huang, Fuqiang. Observation of superconductivity in pressurized 2M WSe2 crystals. JOURNAL OF MATERIALS CHEMISTRY C[J]. 2019, 第 6 作者7(28): 8551-8555, https://www.webofscience.com/wos/woscc/full-record/WOS:000479006800007.
[40] Zhang, XiaoPing, Li, YanNi, Sun, YiYang, Zhang, Tao. Inverting the Triiodide Formation Reaction by the Synergy between Strong Electrolyte Solvation and Cathode Adsorption for Lithium-Oxygen Batteries. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2019, 第 3 作者 通讯作者 58(51): 18394-18398, https://www.webofscience.com/wos/woscc/full-record/WOS:000494498100001.
[41] Wang, Lei, Zhang, Saifeng, McEvoy, Niall, Sun, Yiyang, Huang, Jiawei, Xie, Yafeng, Dong, Ningning, Zhang, Xiaoyan, Kislyakov, Ivan M, Nunzi, JeanMichel, Zhang, Long, Wang, Jun. Nonlinear Optical Signatures of the Transition from Semiconductor to Semimetal in PtSe2. LASER & PHOTONICS REVIEWS[J]. 2019, 第 4 作者13(8): http://dx.doi.org/10.1002/lpor.201900052.
[42] Chen, Wenzhou, Yang, Ming, Sun, YiYang, Kawazoe, Yoshiyuki, Shi, Xingqiang, Pan, Hui. Design of pentagonal NbX monolayers for electronics and electrocatalysis. APPLIED SURFACE SCIENCE[J]. 2019, 第 3 作者479: 595-600, http://dx.doi.org/10.1016/j.apsusc.2019.02.110.
[43] Wang, Han, Qiu, Zhizhan, Xia, Weiyi, Ming, Chen, Han, Yuyan, Cao, Liang, Lu, Jiong, Zhang, Peihong, Zhang, Shengbai, Xu, Hai, Sun, YiYang. Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2019, 第 11 作者 通讯作者 10(22): 6996-7001, http://dx.doi.org/10.1021/acs.jpclett.9b02710.
[44] Chai, Jun, Zheng, Zhaoyang, Pan, Hui, Zhang, Shengbai, Lakshmi, K V, Sun, YiYang. Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective (vol 21, pg 8721, 2019). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2019, 第 6 作者 通讯作者 21(39): 22160-22160,
[45] Shao, Mengmeng, Shao, Yangfan, Ding, Shengjie, Tong, Rui, Zhong, Xiongwei, Yao, Lingmin, Ip, Weng Fai, Xu, Baomin, Shi, XingQiang, Sun, YiYang, Wang, Xuesen, Pan, Hui. Carbonized MoS2: Super-Active Co-Catalyst for Highly Efficient Water Splitting on CdS. ACS SUSTAINABLE CHEMISTRY & ENGINEERING[J]. 2019, 第 10 作者7(4): 4220-+,
[46] Chai, Jun, Ming, Chen, Du, Xiaolong, Qiu, Pengfei, Sun, YiYang, Chen, Lidong. Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2 (vol 21, pg 10497, 2019). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2019, 第 5 作者 通讯作者 21(39): 22159-22159, https://www.webofscience.com/wos/woscc/full-record/WOS:000490157000050.
[47] Liang, Jiasheng, Wang, Tuo, Qiu, Pengfei, Yang, Shiqi, Ming, Chen, Chen, Hongyi, Song, Qingfeng, Zhao, Kunpeng, Wei, TianRan, Ren, Dudi, Sun, YiYang, Shi, Xun, He, Jian, Chen, Lidong. Flexible thermoelectrics: from silver chalcogenides to full-inorganic devices. ENERGY & ENVIRONMENTAL SCIENCE[J]. 2019, 第 11 作者12(10): 2983-2990, http://dx.doi.org/10.1039/c9ee01777a.
[48] Agiorgousis, Michael L, Sun, YiYang, Choe, DukHyun, West, Damien, Zhang, Shengbai. Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics. ADVANCED THEORY AND SIMULATIONS[J]. 2019, 第 2 作者 通讯作者 2(5): http://dx.doi.org/10.1002/adts.201800173.
[49] XiaoPing Zhang, YiYang Sun, Zhuang Sun, ChuShu Yang, Tao Zhang. Anode interfacial layer formation via reductive ethyl detaching of organic iodide in lithium–oxygen batteries. NATURE COMMUNICATIONS[J]. 2019, 第 2 作者10(1): 1-12,
[50] Chai, Jun, Zheng, Zhaoyang, Pan, Hui, Zhang, Shengbai, Lakshmi, K V, Sun, YiYang. Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 第 6 作者 通讯作者 21(17): 8721-8728,
[51] Chai, Jun, Ming, Chen, Du, Xiaolong, Qiu, Pengfei, Sun, YiYang, Chen, Lidong. Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 第 5 作者 通讯作者 21(20): 10497-10504, http://dx.doi.org/10.1039/c9cp00755e.
[52] Chen, Zhizhong, Wang, Yiping, Sun, Xin, Xiang, Yu, Hu, Yang, Jiang, Jie, Feng, Jing, Sun, YiYang, Wang, Xi, Wang, GwoChing, Lu, TohMing, Gao, Hanwei, Wertz, Esther A, Shi, Jian. Remote Phononic Effects in Epitaxial Ruddlesden-Popper Halide Perovskites. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2018, 第 8 作者9(23): 6676-6682, https://www.webofscience.com/wos/woscc/full-record/WOS:000452929200001.
[53] Xu, Qiaoling, Yang, Dongwen, Lv, Jian, Sun, YiYang, Zhang, Lijun. Perovskite Solar Absorbers: Materials by Design. SMALL METHODS. 2018, 第 4 作者 通讯作者 2(5): http://dx.doi.org/10.1002/smtd.201700316.
[54] Lei, ShuangYing, Shen, HaiYun, Sun, YiYang, Wan, Neng, Yu, Hong, Zhang, Shengbai. Enhancing the ambient stability of few-layer black phosphorus by surface modification. RSC ADVANCES[J]. 2018, 第 3 作者8(26): 14676-14683, http://ir.sic.ac.cn/handle/331005/24576.
[55] Agiorgousis, Michael L, Sun, YiYang, West, Damien, Zhang, Shengbai. Intercalated Chevrel Phase Mo6S8 as a Janus Material for Energy Generation and Storage. ACS APPLIED ENERGY MATERIALS[J]. 2018, 第 2 作者 通讯作者 1(2): 440-446, http://dx.doi.org/10.1021/acsaem.7b00092.
[56] Xing, Yunfei, Liu, Ruiheng, Sun, YiYang, Chen, Fan, Zhao, Kunpeng, Zhu, Tiejun, Bai, Shengqiang, Chen, Lidong. Self-propagation high-temperature synthesis of half-Heusler thermoelectric materials: reaction mechanism and applicability. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2018, 第 3 作者6(40): 19470-19478, https://www.webofscience.com/wos/woscc/full-record/WOS:000448413100018.
[57] Wang, Ziying, Sun, YiYang, Abdelwahab, Ibrahim, Cao, Liang, Yu, Wei, Ju, Huanxin, Zhu, Junfa, Fu, Wei, Chu, Leiqiang, Xu, Hai, Loh, Kian Ping. Surface-Limited Superconducting Phase Transition on 1T-TaS2. ACS NANO[J]. 2018, 第 2 作者12(12): 12619-12628, http://ir.ciomp.ac.cn/handle/181722/60122.
[58] Filippone, Stephen A, Sun, YiYang, Jaramillo, R. Determination of adsorption-controlled growth windows of chalcogenide perovskites. MRS COMMUNICATIONS[J]. 2018, 第 2 作者8(1): 145-151, http://ir.sic.ac.cn/handle/331005/25119.
[59] Li, Wei, Sun, YiYang, Li, Linqiu, Zhou, Zhaohui, Tang, Jianfeng, Prezhdo, Oleg V. Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2018, 第 2 作者140(46): 15753-15763, https://www.webofscience.com/wos/woscc/full-record/WOS:000451496800033.
[60] Agiorgousis, Michael L, Sun, YiYang, Zhang, Shengbai. The Role of Ionic Liquid Electrolyte in an Aluminum-Graphite Electrochemical Cell. ACS ENERGY LETTERS[J]. 2017, 第 2 作者 通讯作者 2(3): 689-693, https://www.webofscience.com/wos/woscc/full-record/WOS:000396385000023.
[61] Zhong, Chengyong, Chen, Yuanping, Xie, Yuee, Sun, YiYang, Zhang, Shengbai. Semi-Dirac semimetal in silicene oxide. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2017, 第 4 作者 通讯作者 19(5): 3820-3825, https://www.webofscience.com/wos/woscc/full-record/WOS:000395328100043.
[62] Perera, Samanthe, Hui, Haolei, Zhao, Chuan, Xue, Hongtao, Sun, Fan, Deng, Chenhua, Gross, Nelson, Milleville, Chris, Xu, Xiaohong, Watson, David F, Weinstein, Bernard, Sun, YiYang, Zhang, Shengbai, Zeng, Hao. Chalcogenide perovskites - an emerging class of ionic semiconductors. NANO ENERGY[J]. 2016, 第 12 作者 通讯作者 22: 129-135, http://dx.doi.org/10.1016/j.nanoen.2016.02.020.
[63] Lei, Shuangying, Wang, Han, Huang, Lan, Sun, YiYang, Zhang, Shengbai. Stacking Fault Enriching the Electronic and Transport Properties of Few-Layer Phosphorenes and Black Phosphorus. NANO LETTERS[J]. 2016, 第 4 作者 通讯作者 16(2): 1317-1322, https://www.webofscience.com/wos/woscc/full-record/WOS:000370215200073.
[64] Sun, YiYang, Shi, Jian, Lian, Jie, Gao, Weiwei, Agiorgousis, Michael L, Zhang, Peihong, Zhang, Shengbai. Discovering lead-free perovskite solar materials with a split-anion approach. NANOSCALE[J]. 2016, 第 1 作者 通讯作者 8(12): 6284-6289, http://dx.doi.org/10.1039/c5nr04310g.
[65] Sun, YiYang, Zhang, Shengbai. Kinetics stabilized doping: computational optimization of carbon-doped anatase TiO2 for visible-light driven water splitting. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2016, 第 1 作者 通讯作者 18(4): 2776-2783, http://dx.doi.org/10.1039/c5cp07109g.
[66] Sun, YiYang, Zhang, Shengbai. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 第 1 作者 通讯作者 145(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000381153600002.
[67] Zheng, Zhaoyang, Sun, YiYang, Xie, Weiyu, Zhao, Jijun, Zhang, Shengbai. Solvent-Based Atomistic Theory for Doping Colloidal-Synthesized Quantum Dots via Cation Exchange. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2016, 第 2 作者 通讯作者 120(47): 27085-27090, http://dx.doi.org/10.1021/acs.jpcc.6b11150.
[68] Christenson, Sayre G, Xie, Weiyu, Sun, Y Y, Zhang, S B. Carbon as a source for yellow luminescence in GaN: Isolated C-N defect or its complexes. JOURNAL OF APPLIED PHYSICS[J]. 2015, 118(13): http://dx.doi.org/10.1063/1.4932206.
[69] Sun, YiYang, Agiorgousis, Michael L, Zhang, Peihong, Zhang, Shengbai. Chalcogenide Perovskites for Photovoltaics. NANO LETTERS[J]. 2015, 第 1 作者 通讯作者 15(1): 581-585, http://www.corc.org.cn/handle/1471x/2269918.
[70] Bang, Junhyeok, Sun, YiYang, West, Damien, Meyer, Bruno K, Zhang, Shengbai. Molecular doping of ZnO by ammonia: a possible shallow acceptor. JOURNAL OF MATERIALS CHEMISTRY C[J]. 2015, 第 2 作者 通讯作者 3(2): 339-344, http://dx.doi.org/10.1039/c4tc02209b.
[71] Lucking, Michael, Sun, YiYang, West, Damien, Zhang, Shengbai. A nucleus-coupled electron transfer mechanism for TiO2-catalyzed water splitting. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2015, 第 2 作者 通讯作者 17(26): 16779-16783, https://www.webofscience.com/wos/woscc/full-record/WOS:000356874000016.
[72] Lucking, Michael, Sun, YiYang, West, Damien, Zhang, Shengbai. Absolute redox potential of liquid water: a first-principles theory. CHEMICAL SCIENCE[J]. 2014, 第 2 作者 通讯作者 5(3): 1216-1220, https://www.webofscience.com/wos/woscc/full-record/WOS:000332189900043.
[73] Sun, Y Y, Abtew, Tesfaye A, Zhang, Peihong, Zhang, S B. Anisotropic polaron localization and spontaneous symmetry breaking: Comparison of cation-site acceptors in GaN and ZnO. PHYSICAL REVIEW B[J]. 2014, 90(16): http://dx.doi.org/10.1103/PhysRevB.90.165301.
[74] Liu, Xin, Sun, Y Y, West, D, Gao, Xingfa, Zhang, S B. Modulation of the Band Gap Increase in Nanocrystals by Surface Passivation. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2014, 118(25): 14026-14030, http://ir.ihep.ac.cn/handle/311005/225145.
[2] Zhang, Fan, Gao, Weiwei, Cruz, Greis J, Sun, Yiyang, Zhang, Peihong, Zhao, Jijun. Giant excitonic effects in vacancy-ordered double perovskites. PHYSICAL REVIEW B[J]. 2023, 第 4 作者107(23): http://dx.doi.org/10.1103/PhysRevB.107.235119.
[3] Zhou, Tianrui, Wang, Yunluo, Zhang, Han, Pan, Zesheng, Ma, Xueqing, Sun, Yiyang, Chen, Haijie, Wang, Lianjun, Jiang, Wan. Syntheses, Structures, and Photoluminescence of Copper-Based Halides. INORGANIC CHEMISTRY[J]. 2023, 第 6 作者62(19): 7376-7384, http://dx.doi.org/10.1021/acs.inorgchem.3c00580.
[4] Shi, Jing, Lin, Aming, Wu, Xiaowei, Wei, SuHuai, Sun, YiYang. First-principles study of the distribution of excess intercalated lithium in Li3V2O5 with a disordered rock-salt structure. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2023, 第 5 作者 通讯作者 11(27): 14819-14825, http://dx.doi.org/10.1039/d3ta01466e.
[5] Wang, Meng, Chen, Jie, Tian, Zhangliu, Dai, Wenrui, Cui, Baihua, Cui, Xinhang, Wang, Dong, Xiao, Yukun, Lian, Xu, Jiang, Chonglai, Yang, Haotian, Wang, Yihe, Sun, Zejun, Ding, Yishui, Sun, YiYang, Zhang, Jia, Chen, Wei. Facet-controlled bifunctional WO3 photocathodes for high-performance photo-assisted Li-O-2 batteries. ENERGY & ENVIRONMENTAL SCIENCE[J]. 2023, 第 15 作者16(2): 523-534, http://dx.doi.org/10.1039/d2ee03724f.
[6] Wu, Haodi, Wang, Qian, Zhang, Ao, Niu, Guangda, Nikl, Martin, Ming, Chen, Zhu, Jinsong, Zhou, Zhengyang, Sun, YiYang, Nan, Guangjun, Ren, Guohao, Wu, Yuntao, Tang, Jiang. One-dimensional scintillator film with benign grain boundaries for high-resolution and fast x-ray imaging. SCIENCE ADVANCES[J]. 2023, 第 9 作者9(30): http://dx.doi.org/10.1126/sciadv.adh1789.
[7] Wuliji, Hexige, Ma, Yupeng, Chen, Heyang, Wei, TianRan, Zhao, Kunpeng, Sun, YiYang, Shi, Xun. Dynamical approach to the atomic and electronic structures of the ductile semiconductor Ag2S. JOURNAL OF CHEMICAL PHYSICS[J]. 2023, 第 6 作者 通讯作者 158(24): http://dx.doi.org/10.1063/5.0154820.
[8] Xue, Zhongjun, Chen, Lu, Zhao, Shuwen, Yang, Fan, An, Ran, Wang, Linwei, Sun, YiYang, Feng, He, Ding, Dongzhou. Enhancement of Scintillation Properties of LYSO:Ce Crystals by Al Codoping. CRYSTAL GROWTH & DESIGN[J]. 2023, 第 7 作者 通讯作者 23(6): 4562-4570, http://dx.doi.org/10.1021/acs.cgd.3c00313.
[9] Qiu, Pengfei, Cheng, Jun, Chai, Jun, Du, Xiaolong, Xia, Xugui, Ming, Chen, Zhu, Chenxi, Yang, Jiong, Sun, YiYang, Xu, Fangfang, Shi, Xun, Chen, Lidong. Exceptionally Heavy Doping Boosts the Performance of Iron Silicide for Refractory Thermoelectrics. ADVANCED ENERGY MATERIALS[J]. 2022, 第 9 作者 通讯作者 12(18): http://dx.doi.org/10.1002/aenm.202200247.
[10] Ming, Chen, Wang, Han, West, Damien, Zhang, Shengbai, Sun, YiYang. Defect tolerance in CsPbI3: reconstruction of the potential energy landscape and band degeneracy in spin-orbit coupling. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2022, 第 5 作者 通讯作者 10(6): 3018-3024, http://dx.doi.org/10.1039/d1ta08995a.
[11] Wang, Yuandong, Lin, Aming, Chai, Jun, Ming, Chen, Sun, YiYang. First-Principles Design of Na-ion Superionic Conductors: Interstitial-Based Na Diffusion in NaCuZrS3. CHEMISTRY-A EUROPEAN JOURNAL[J]. 2022, 第 5 作者 通讯作者 28(32): http://dx.doi.org/10.1002/chem.202200234.
[12] Chen, Jie, Xie, Weiyu, Li, Kaihang, Sun, YiYang. Revised local atomic potential method for predicting properties of energetic materials. JOURNAL OF ENERGETIC MATERIALS[J]. 2022, 第 4 作者 通讯作者 40(3): 326-342, http://dx.doi.org/10.1080/07370652.2021.1877851.
[13] 吴晓维, 明辰, 石晶, 王涵, Damien, West, 张绳百, 孙宜阳. Defects in Statically Unstable Solids: The Case for Cubic Perovskite α-CsPbI3. 中国物理快报:英文版[J]. 2022, 第 8 作者39(4): 28-35, http://lib.cqvip.com/Qikan/Article/Detail?id=7107683240.
[14] Shao, Zewei, Huang, Aibin, Ming, Chen, Bell, John, Yu, Pu, Sun, YiYang, Jin, Liangmao, Ma, Liyun, Luo, Hongjie, Jin, Ping, Cao, Xun. All-solid-state proton-based tandem structures for fast-switching electrochromic devices. NATURE ELECTRONICS[J]. 2022, 第 6 作者 通讯作者 5(1): 45-52,
[15] Wu, Xiaowei, Ming, Chen, Gao, Weiwei, Shi, Jing, Zhao, Kunpeng, Wang, Han, Sun, YiYang. Effect of liquidlike cations on electronic and defect properties of solid solutions of Cu2Te and Ag2Te. PHYSICAL REVIEW B[J]. 2022, 第 7 作者 通讯作者 105(19): http://dx.doi.org/10.1103/PhysRevB.105.195206.
[16] Lin Aming, Sun Yiyang. Stability of Low-index Surfaces of Cs2SnI6 Studied by First-principles Calculations. JOURNAL OF INORGANIC MATERIALS[J]. 2022, 第 2 作者 通讯作者 37(6): 691-696,
[17] Ming, Chen, Chen, Zhizhong, Zhang, Fan, Gong, Shuiping, Wu, Xiaowei, Jiang, Jie, Ye, Tang, Xu, Qing, Yang, Ke, Wang, Liang, Cao, Xun, Yang, Songwang, Zhang, Shengbai, Zhang, Yong, Shi, Jian, Sun, YiYang. Mixed Chalcogenide-Halides for Stable, Lead-Free and Defect-Tolerant Photovoltaics: Computational Screening and Experimental Validation of CuBiSCl2 with Ideal Band Gap. ADVANCED FUNCTIONAL MATERIALS[J]. 2022, 第 16 作者 通讯作者 32(27): http://dx.doi.org/10.1002/adfm.202112682.
[18] Chen, Zhizhong, Xu, Rui, Ma, Sijie, Ma, Yuan, Hu, Yang, Zhang, Lifu, Guo, Yuwei, Huang, Zhenhan, Wang, Baiwei, Sun, YiYang, Jiang, Jie, Hawks, Ryan, Jia, Ru, Xiang, Yu, Wang, GwoChing, Wertz, Esther A, Tian, Jisen, Gall, Daniel, Chen, Xinchun, Wang, Vei, Gao, Lei, Zhu, Hanyu, Shi, Jian. Searching for Circular Photo Galvanic Effect in Oxyhalide Perovskite Bi4NbO8Cl. ADVANCED FUNCTIONAL MATERIALS[J]. 2022, 第 10 作者 通讯作者 32(47): https://www.doi.org/10.1002/adfm.202206343.
[19] Huang, Zhichao, Lin, Yuxuan, Han, Cheng, Sun, YiYang, Wu, Kai, Chen, Wei. Atomic-Scale Local Work Function Characterizations of Br Islands on Cu(111). JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2021, 第 4 作者 通讯作者 125(14): 7944-7949, http://dx.doi.org/10.1021/acs.jpcc.1c00524.
[20] Li, Mingqing, Meng, Meng, Chen, Jie, Sun, Yiyang, Cheng, Guofeng, Chen, Lu, Zhao, Shuwen, Wan, Bo, Feng, He, Ren, Guohao, Ding, Dongzhou. Abnormal Site Preference of Al and Ga in Gd3Al2.3Ga2.7O12:Ce Crystals. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS[J]. 2021, 第 4 作者258(8): http://dx.doi.org/10.1002/pssb.202000603.
[21] Wang, Cong, Wang, Kaiwen, Feng, Yibo, Li, Chong, Zhou, Xiaoyuan, Gan, Liyong, Feng, Yajie, Zhou, Hanjun, Zhang, Bin, Qu, Xianlin, Li, Hui, Li, Jieyuan, Li, Ang, Sun, Yiyang, Zhang, Shengbai, Yang, Guo, Guo, Yizhong, Yang, Shize, Zhou, Tianhua, Dong, Fan, Zheng, Kun, Wang, Lihua, Huang, Jun, Zhang, Ze, Han, Xiaodong. Co and Pt Dual-Single-Atoms with Oxygen-Coordinated Co-O-Pt Dimer Sites for Ultrahigh Photocatalytic Hydrogen Evolution Efficiency. ADVANCED MATERIALS[J]. 2021, 第 14 作者33(13): http://dx.doi.org/10.1002/adma.202003327.
[22] Zhu, Weiguang, Shen, Junhua, Li, Mingxin, Yang, Kun, Bu, Wei, Sun, YiYang, Shi, Jian, Lian, Jie. Kinetically Controlled Growth of Sub-Millimeter 2D Cs2SnI6 Nanosheets at the Liquid-Liquid Interface. SMALL[J]. 2021, 第 6 作者17(4): http://dx.doi.org/10.1002/smll.202006279.
[23] Ming, Chen, Wang, Han, West, Damien, Zhang, Shengbai, Sun, YiYang. Defect tolerance in CsPbI3: reconstruction of the potential energy landscape and band degeneracy in spin-orbit coupling. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2021, 第 5 作者 通讯作者
[24] Yu, Zhonghai, Wei, Xiucheng, Zheng, Yixiong, Hui, Haolei, Bian, Mengying, Dhole, Samyak, Seo, JungHun, Sun, YiYang, Jia, Quanxi, Zhang, Shengbai, Yang, Sen, Zeng, Hao. Chalcogenide perovskite BaZrS3 thin-film electronic and optoelectronic devices by low temperature processing. NANO ENERGY[J]. 2021, 第 8 作者85: http://dx.doi.org/10.1016/j.nanoen.2021.105959.
[25] Ma, Zhirui, Yang, Ke, Lian, Xu, Sun, Shuo, Gu, Chengding, Zhang, Jia Lin, West, Damien, Zhang, Shengbai, Liu, Lei, Yuan, Kaidi, Sun, YiYang, Li, Hexing, Chen, Wei. Polarity- and Pressure-Dependent Hydrogen Dynamics on ZnO Polar Surfaces Revealed by Near-Ambient-Pressure X-ray Photoelectron Spectroscopy. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 11 作者 通讯作者 124(46): 25431-25436, http://dx.doi.org/10.1021/acs.jpcc.0c08881.
[26] Chen Jie, Xie Weiyu, Li Kaihang, Zhang Shengbai, Sun Yiyang. Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+DCCSD(T) calculation. CHINESE PHYSICS. B[J]. 2020, 第 5 作者29(1): http://sciencechina.cn/gw.jsp?action=detail.jsp&internal_id=6720936&detailType=1.
[27] Chai, Jun, Shao, Zewei, Wang, Han, Ming, Chen, Oh, Wanseok, Ye, Tang, Zhang, Yong, Cao, Xun, Jin, Ping, Zhang, Shengbai, Sun, YiYang. Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation. SCIENCE CHINA-MATERIALS[J]. 2020, 第 11 作者 通讯作者 63(8): 1579-1587, https://www.webofscience.com/wos/woscc/full-record/WOS:000537359200002.
[28] Chen, Jie, Xie, Weiyu, Li, Kaihang, Zhang, Shengbai, Sun, YiYang. Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+Delta CCSD(T) calculation. CHINESE PHYSICS B[J]. 2020, 第 5 作者 通讯作者 29(1): https://www.webofscience.com/wos/woscc/full-record/WOS:000508831300001.
[29] Pendse, Saloni, Jiang, Jie, Guo, Yuwei, Zhang, Lifu, Chen, Zhizhong, Lu, Zonghuan, Wang, Yuandong, Hu, Yang, Li, Songman, Feng, Jing, Lu, TohMing, Sun, YiYang, Shi, Jian. Unit-Cell-Thick Oxide Synthesis by Film-Based Scavenging. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 12 作者 通讯作者 124(15): 8394-8400, https://www.webofscience.com/wos/woscc/full-record/WOS:000526319300036.
[30] Chen, Ke, Song, Meng, Sun, YiYang, Xu, Hai, Qi, DongChen, Su, Zhenhuang, Gao, Xingyu, Xu, Qian, Hu, Jun, Zhu, Junfa, Zhang, Ranran, Wang, Jie, Zhang, Lei, Cao, Liang, Han, Yuyan, Xiong, Yimin. Defects controlled doping and electrical transport in TiS2 single crystals. APPLIED PHYSICS LETTERS[J]. 2020, 第 3 作者116(12): http://dx.doi.org/10.1063/5.0005170.
[31] Du, Xiaolong, Qiu, Pengfei, Chai, Jun, Mao, Tao, Hu, Ping, Yang, Jiong, Sun, YiYang, Shi, Xun, Chen, Lidong. Doubled Thermoelectric Figure of Merit in p-Type beta-FeSi2 via Synergistically Optimizing Electrical and Thermal Transports. ACS APPLIED MATERIALS & INTERFACES[J]. 2020, 第 7 作者12(11): 12901-12909, http://dx.doi.org/10.1021/acsami.0c00321.
[32] Wei, Xiucheng, Hui, Haolei, Zhao, Chuan, Deng, Chenhua, Han, Mengjiao, Yu, Zhonghai, Sheng, Aaron, Roy, Pinku, Chen, Aiping, Lin, Junhao, Watson, David F, Sun, YiYang, Thomay, Tim, Yang, Sen, Jia, Quanxi, Zhang, Shengbai, Zeng, Hao. Realization of BaZrS3 chalcogenide perovskite thin films for optoelectronics. NANO ENERGY[J]. 2020, 第 12 作者68: http://dx.doi.org/10.1016/j.nanoen.2019.104317.
[33] HanZhang, ChenMing, KeYang, HaoZeng, ShengbaiZhang, YiYangSun. Chalcogenide Perovskite YScS$_{3}$ as a Potential p-Type Transparent Conducting Material. Chinese Physics Letters[J]. 2020, 第 6 作者 通讯作者 37(9): 97201-66, https://cpl.iphy.ac.cn/10.1088/0256-307X/37/9/097201.
[34] Chen, Lu, Ding, Dongzhou, Fasoli, Mauro, Wang, Tiantian, Chen, Xiaopu, Zhao, Shuwen, Chen, Jie, Sun, Yiyang, Li, Jiang, Wu, Yuntao, Feng, He. Role of Yttrium in Thermoluminescence of LYSO:Ce Crystals. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 第 8 作者124(32): 17726-17732, http://dx.doi.org/10.1021/acs.jpcc.0c03370.
[35] Xiucheng Wei, Haolei Hui, Samanthe Perera, Aaron Sheng, David F Watson, YiYang Sun, Quanxi Jia, Shengbai Zhang, Hao Zeng. Ti-Alloying of BaZrS3 Chalcogenide Perovskite for Photovoltaics. ACS OMEGA[J]. 2020, 第 6 作者5(30): 18579-18583, https://www.webofscience.com/wos/woscc/full-record/WOS:000558752000006.
[36] Sun, Changzhi, Lin, Aming, Li, Wenwen, Jin, Jun, Sun, Yiyang, Yang, Jianhua, Wen, Zhaoyin. In Situ Conversion of Cu3P Nanowires to Mixed Ion/Electron-Conducting Skeleton for Homogeneous Lithium Deposition. ADVANCED ENERGY MATERIALS[J]. 2020, 第 5 作者10(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000498454500001.
[37] Lin, Gaoxin, Wang, Yuandong, Hong, Jinhua, Suenaga, Kazu, Liu, Lijia, Chang, LoYueh, Pao, ChihWen, Zhang, Tao, Zhao, Wei, Huang, Fuqiang, Yang, Minghui, Sun, YiYang, Wang, Jiacheng. Nanoheterostructures of Partially Oxidized RuNi Alloy as Bifunctional Electrocatalysts for Overall Water Splitting. CHEMSUSCHEM[J]. 2020, 第 12 作者13(10): 2739-2744, https://www.webofscience.com/wos/woscc/full-record/WOS:000535041700028.
[38] Ming, Chen, Yang, Ke, Zeng, Hao, Zhang, Shengbai, Sun, YiYang. Octahedron rotation evolution in 2D perovskites and its impact on optoelectronic properties: the case of Ba-Zr-S chalcogenides. MATERIALS HORIZONS[J]. 2020, 第 5 作者 通讯作者 7(11): 2985-2993, http://dx.doi.org/10.1039/d0mh01092h.
[39] Fang, Yuqiang, Dong, Qing, Pan, Jie, Liu, Hanyu, Liu, Pan, Sun, Yiyang, Li, Quanjun, Zhao, Wei, Liu, Bingbing, Huang, Fuqiang. Observation of superconductivity in pressurized 2M WSe2 crystals. JOURNAL OF MATERIALS CHEMISTRY C[J]. 2019, 第 6 作者7(28): 8551-8555, https://www.webofscience.com/wos/woscc/full-record/WOS:000479006800007.
[40] Zhang, XiaoPing, Li, YanNi, Sun, YiYang, Zhang, Tao. Inverting the Triiodide Formation Reaction by the Synergy between Strong Electrolyte Solvation and Cathode Adsorption for Lithium-Oxygen Batteries. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2019, 第 3 作者 通讯作者 58(51): 18394-18398, https://www.webofscience.com/wos/woscc/full-record/WOS:000494498100001.
[41] Wang, Lei, Zhang, Saifeng, McEvoy, Niall, Sun, Yiyang, Huang, Jiawei, Xie, Yafeng, Dong, Ningning, Zhang, Xiaoyan, Kislyakov, Ivan M, Nunzi, JeanMichel, Zhang, Long, Wang, Jun. Nonlinear Optical Signatures of the Transition from Semiconductor to Semimetal in PtSe2. LASER & PHOTONICS REVIEWS[J]. 2019, 第 4 作者13(8): http://dx.doi.org/10.1002/lpor.201900052.
[42] Chen, Wenzhou, Yang, Ming, Sun, YiYang, Kawazoe, Yoshiyuki, Shi, Xingqiang, Pan, Hui. Design of pentagonal NbX monolayers for electronics and electrocatalysis. APPLIED SURFACE SCIENCE[J]. 2019, 第 3 作者479: 595-600, http://dx.doi.org/10.1016/j.apsusc.2019.02.110.
[43] Wang, Han, Qiu, Zhizhan, Xia, Weiyi, Ming, Chen, Han, Yuyan, Cao, Liang, Lu, Jiong, Zhang, Peihong, Zhang, Shengbai, Xu, Hai, Sun, YiYang. Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2019, 第 11 作者 通讯作者 10(22): 6996-7001, http://dx.doi.org/10.1021/acs.jpclett.9b02710.
[44] Chai, Jun, Zheng, Zhaoyang, Pan, Hui, Zhang, Shengbai, Lakshmi, K V, Sun, YiYang. Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective (vol 21, pg 8721, 2019). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2019, 第 6 作者 通讯作者 21(39): 22160-22160,
[45] Shao, Mengmeng, Shao, Yangfan, Ding, Shengjie, Tong, Rui, Zhong, Xiongwei, Yao, Lingmin, Ip, Weng Fai, Xu, Baomin, Shi, XingQiang, Sun, YiYang, Wang, Xuesen, Pan, Hui. Carbonized MoS2: Super-Active Co-Catalyst for Highly Efficient Water Splitting on CdS. ACS SUSTAINABLE CHEMISTRY & ENGINEERING[J]. 2019, 第 10 作者7(4): 4220-+,
[46] Chai, Jun, Ming, Chen, Du, Xiaolong, Qiu, Pengfei, Sun, YiYang, Chen, Lidong. Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2 (vol 21, pg 10497, 2019). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2019, 第 5 作者 通讯作者 21(39): 22159-22159, https://www.webofscience.com/wos/woscc/full-record/WOS:000490157000050.
[47] Liang, Jiasheng, Wang, Tuo, Qiu, Pengfei, Yang, Shiqi, Ming, Chen, Chen, Hongyi, Song, Qingfeng, Zhao, Kunpeng, Wei, TianRan, Ren, Dudi, Sun, YiYang, Shi, Xun, He, Jian, Chen, Lidong. Flexible thermoelectrics: from silver chalcogenides to full-inorganic devices. ENERGY & ENVIRONMENTAL SCIENCE[J]. 2019, 第 11 作者12(10): 2983-2990, http://dx.doi.org/10.1039/c9ee01777a.
[48] Agiorgousis, Michael L, Sun, YiYang, Choe, DukHyun, West, Damien, Zhang, Shengbai. Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics. ADVANCED THEORY AND SIMULATIONS[J]. 2019, 第 2 作者 通讯作者 2(5): http://dx.doi.org/10.1002/adts.201800173.
[49] XiaoPing Zhang, YiYang Sun, Zhuang Sun, ChuShu Yang, Tao Zhang. Anode interfacial layer formation via reductive ethyl detaching of organic iodide in lithium–oxygen batteries. NATURE COMMUNICATIONS[J]. 2019, 第 2 作者10(1): 1-12,
[50] Chai, Jun, Zheng, Zhaoyang, Pan, Hui, Zhang, Shengbai, Lakshmi, K V, Sun, YiYang. Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 第 6 作者 通讯作者 21(17): 8721-8728,
[51] Chai, Jun, Ming, Chen, Du, Xiaolong, Qiu, Pengfei, Sun, YiYang, Chen, Lidong. Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 第 5 作者 通讯作者 21(20): 10497-10504, http://dx.doi.org/10.1039/c9cp00755e.
[52] Chen, Zhizhong, Wang, Yiping, Sun, Xin, Xiang, Yu, Hu, Yang, Jiang, Jie, Feng, Jing, Sun, YiYang, Wang, Xi, Wang, GwoChing, Lu, TohMing, Gao, Hanwei, Wertz, Esther A, Shi, Jian. Remote Phononic Effects in Epitaxial Ruddlesden-Popper Halide Perovskites. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2018, 第 8 作者9(23): 6676-6682, https://www.webofscience.com/wos/woscc/full-record/WOS:000452929200001.
[53] Xu, Qiaoling, Yang, Dongwen, Lv, Jian, Sun, YiYang, Zhang, Lijun. Perovskite Solar Absorbers: Materials by Design. SMALL METHODS. 2018, 第 4 作者 通讯作者 2(5): http://dx.doi.org/10.1002/smtd.201700316.
[54] Lei, ShuangYing, Shen, HaiYun, Sun, YiYang, Wan, Neng, Yu, Hong, Zhang, Shengbai. Enhancing the ambient stability of few-layer black phosphorus by surface modification. RSC ADVANCES[J]. 2018, 第 3 作者8(26): 14676-14683, http://ir.sic.ac.cn/handle/331005/24576.
[55] Agiorgousis, Michael L, Sun, YiYang, West, Damien, Zhang, Shengbai. Intercalated Chevrel Phase Mo6S8 as a Janus Material for Energy Generation and Storage. ACS APPLIED ENERGY MATERIALS[J]. 2018, 第 2 作者 通讯作者 1(2): 440-446, http://dx.doi.org/10.1021/acsaem.7b00092.
[56] Xing, Yunfei, Liu, Ruiheng, Sun, YiYang, Chen, Fan, Zhao, Kunpeng, Zhu, Tiejun, Bai, Shengqiang, Chen, Lidong. Self-propagation high-temperature synthesis of half-Heusler thermoelectric materials: reaction mechanism and applicability. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2018, 第 3 作者6(40): 19470-19478, https://www.webofscience.com/wos/woscc/full-record/WOS:000448413100018.
[57] Wang, Ziying, Sun, YiYang, Abdelwahab, Ibrahim, Cao, Liang, Yu, Wei, Ju, Huanxin, Zhu, Junfa, Fu, Wei, Chu, Leiqiang, Xu, Hai, Loh, Kian Ping. Surface-Limited Superconducting Phase Transition on 1T-TaS2. ACS NANO[J]. 2018, 第 2 作者12(12): 12619-12628, http://ir.ciomp.ac.cn/handle/181722/60122.
[58] Filippone, Stephen A, Sun, YiYang, Jaramillo, R. Determination of adsorption-controlled growth windows of chalcogenide perovskites. MRS COMMUNICATIONS[J]. 2018, 第 2 作者8(1): 145-151, http://ir.sic.ac.cn/handle/331005/25119.
[59] Li, Wei, Sun, YiYang, Li, Linqiu, Zhou, Zhaohui, Tang, Jianfeng, Prezhdo, Oleg V. Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2018, 第 2 作者140(46): 15753-15763, https://www.webofscience.com/wos/woscc/full-record/WOS:000451496800033.
[60] Agiorgousis, Michael L, Sun, YiYang, Zhang, Shengbai. The Role of Ionic Liquid Electrolyte in an Aluminum-Graphite Electrochemical Cell. ACS ENERGY LETTERS[J]. 2017, 第 2 作者 通讯作者 2(3): 689-693, https://www.webofscience.com/wos/woscc/full-record/WOS:000396385000023.
[61] Zhong, Chengyong, Chen, Yuanping, Xie, Yuee, Sun, YiYang, Zhang, Shengbai. Semi-Dirac semimetal in silicene oxide. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2017, 第 4 作者 通讯作者 19(5): 3820-3825, https://www.webofscience.com/wos/woscc/full-record/WOS:000395328100043.
[62] Perera, Samanthe, Hui, Haolei, Zhao, Chuan, Xue, Hongtao, Sun, Fan, Deng, Chenhua, Gross, Nelson, Milleville, Chris, Xu, Xiaohong, Watson, David F, Weinstein, Bernard, Sun, YiYang, Zhang, Shengbai, Zeng, Hao. Chalcogenide perovskites - an emerging class of ionic semiconductors. NANO ENERGY[J]. 2016, 第 12 作者 通讯作者 22: 129-135, http://dx.doi.org/10.1016/j.nanoen.2016.02.020.
[63] Lei, Shuangying, Wang, Han, Huang, Lan, Sun, YiYang, Zhang, Shengbai. Stacking Fault Enriching the Electronic and Transport Properties of Few-Layer Phosphorenes and Black Phosphorus. NANO LETTERS[J]. 2016, 第 4 作者 通讯作者 16(2): 1317-1322, https://www.webofscience.com/wos/woscc/full-record/WOS:000370215200073.
[64] Sun, YiYang, Shi, Jian, Lian, Jie, Gao, Weiwei, Agiorgousis, Michael L, Zhang, Peihong, Zhang, Shengbai. Discovering lead-free perovskite solar materials with a split-anion approach. NANOSCALE[J]. 2016, 第 1 作者 通讯作者 8(12): 6284-6289, http://dx.doi.org/10.1039/c5nr04310g.
[65] Sun, YiYang, Zhang, Shengbai. Kinetics stabilized doping: computational optimization of carbon-doped anatase TiO2 for visible-light driven water splitting. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2016, 第 1 作者 通讯作者 18(4): 2776-2783, http://dx.doi.org/10.1039/c5cp07109g.
[66] Sun, YiYang, Zhang, Shengbai. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 第 1 作者 通讯作者 145(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000381153600002.
[67] Zheng, Zhaoyang, Sun, YiYang, Xie, Weiyu, Zhao, Jijun, Zhang, Shengbai. Solvent-Based Atomistic Theory for Doping Colloidal-Synthesized Quantum Dots via Cation Exchange. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2016, 第 2 作者 通讯作者 120(47): 27085-27090, http://dx.doi.org/10.1021/acs.jpcc.6b11150.
[68] Christenson, Sayre G, Xie, Weiyu, Sun, Y Y, Zhang, S B. Carbon as a source for yellow luminescence in GaN: Isolated C-N defect or its complexes. JOURNAL OF APPLIED PHYSICS[J]. 2015, 118(13): http://dx.doi.org/10.1063/1.4932206.
[69] Sun, YiYang, Agiorgousis, Michael L, Zhang, Peihong, Zhang, Shengbai. Chalcogenide Perovskites for Photovoltaics. NANO LETTERS[J]. 2015, 第 1 作者 通讯作者 15(1): 581-585, http://www.corc.org.cn/handle/1471x/2269918.
[70] Bang, Junhyeok, Sun, YiYang, West, Damien, Meyer, Bruno K, Zhang, Shengbai. Molecular doping of ZnO by ammonia: a possible shallow acceptor. JOURNAL OF MATERIALS CHEMISTRY C[J]. 2015, 第 2 作者 通讯作者 3(2): 339-344, http://dx.doi.org/10.1039/c4tc02209b.
[71] Lucking, Michael, Sun, YiYang, West, Damien, Zhang, Shengbai. A nucleus-coupled electron transfer mechanism for TiO2-catalyzed water splitting. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2015, 第 2 作者 通讯作者 17(26): 16779-16783, https://www.webofscience.com/wos/woscc/full-record/WOS:000356874000016.
[72] Lucking, Michael, Sun, YiYang, West, Damien, Zhang, Shengbai. Absolute redox potential of liquid water: a first-principles theory. CHEMICAL SCIENCE[J]. 2014, 第 2 作者 通讯作者 5(3): 1216-1220, https://www.webofscience.com/wos/woscc/full-record/WOS:000332189900043.
[73] Sun, Y Y, Abtew, Tesfaye A, Zhang, Peihong, Zhang, S B. Anisotropic polaron localization and spontaneous symmetry breaking: Comparison of cation-site acceptors in GaN and ZnO. PHYSICAL REVIEW B[J]. 2014, 90(16): http://dx.doi.org/10.1103/PhysRevB.90.165301.
[74] Liu, Xin, Sun, Y Y, West, D, Gao, Xingfa, Zhang, S B. Modulation of the Band Gap Increase in Nanocrystals by Surface Passivation. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2014, 118(25): 14026-14030, http://ir.ihep.ac.cn/handle/311005/225145.
科研活动
科研项目
（ 1 ） 硫族钙钛矿半导体材料中缺陷的第一性原理研究, 主持, 国家级, 2018-01--2021-12
（ 2 ） 用于第一性原理计算的范德华力势函数开发, 主持, 院级, 2019-01--2020-12
（ 3 ） 上海市高层次人才配套项目, 主持, 省级, 2019-06--2022-05
（ 4 ） 面向交通运输领域的 热电能量转换材料与器件技术, 参与, 国家级, 2020-01--2022-12
（ 5 ） 贵金属电子浆料用玻璃材料专业数据库建设, 主持, 省级, 2021-01--2023-12
（ 2 ） 用于第一性原理计算的范德华力势函数开发, 主持, 院级, 2019-01--2020-12
（ 3 ） 上海市高层次人才配套项目, 主持, 省级, 2019-06--2022-05
（ 4 ） 面向交通运输领域的 热电能量转换材料与器件技术, 参与, 国家级, 2020-01--2022-12
（ 5 ） 贵金属电子浆料用玻璃材料专业数据库建设, 主持, 省级, 2021-01--2023-12
指导学生
现指导学生
丁可达 硕士研究生 080501-材料物理与化学
王远东 硕士研究生 085204-材料工程
林啊鸣 硕士研究生 085204-材料工程
柴骏 博士研究生 080501-材料物理与化学