光电材料的第一性原理计算设计

080501-材料物理与化学
070205-凝聚态物理
070304-物理化学

光电材料第一性原理计算
高通量材料预测设计

2011-09--2016-07   中国科学院金属研究所   工学博士
2006-09--2011-06   中南大学   工学学士

   

2019-01~现在, 中国科学院福建物质结构研究所, 副研究员
2016-07~2018-12,中国科学院福建物质结构研究所, 助理研究员

   

（1） 中科院海西院青年创新人物, 一等奖, 研究所（学校）, 2018
（2） 中科院院长优秀奖, 一等奖, 院级, 2016
（3） 师昌绪奖学金, 一等奖, 研究所（学校）, 2016
（4） 博士研究生国家奖学金, 一等奖, 国家级, 2015
（5） 硕士研究生国家奖学金, 一等奖, 国家级, 2013

（ 1 ） 一种晶体材料光学性能的获取方法, 发明, 2021, 第 2 作者, 专利号: 20211055456.6

   

[1] Guo, Binbin, Cheng, Xiyue, Tang, Yu, Guo, Wei, Deng, Shuiquan, Wu, Ling, Fu, Xianzhi. Dehydrated UiO-66(SH)(2): The Zr-O Cluster and Its Photocatalytic Role Mimicking the Biological Nitrogen Fixation. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2022, 61(13): [2] Xu, Jing, Huang, Xueli, Cheng, Xiyue, Whangbo, MyungHwan, Deng, Shuiquan. Microscopic Mechanism of the Heat-Induced Blueshift in Phosphors and a Logarithmic Energy Dependence on the Nearest Dopant-Vacancy Distance. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2022, [3] Yang, Tingting, Huang, Xueli, Cheng, Xiyue, Maggard, Paul A, Whangbo, MyungHwan, Luan, Chengkai, Deng, Shuiquan. Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO3(p2c). SYMMETRY-BASEL[J]. 2022, 14(4): [4] Zhang, AnAn, Cheng, Xiyue, He, Xu, Liu, Wei, Deng, Shuiquan, Cao, Rong, Liu, TianFu. Harnessing Electrostatic Interactions for Enhanced Conductivity in Metal-Organic Frameworks. RESEARCH[J]. 2021, 2021: http://dx.doi.org/10.34133/2021/9874273.
[5] Luo, Ni, Xu, Jing, Cheng, Xiyue, Li, ZhenHua, Huang, Yidong, Whangbo, MyungHwan, Deng, Shuiquan, Hong, Maochun. High partial thermal conductivity of luminescence sites: a crucial factor for reducing the heat-induced lowering of the luminescence efficiency. JOURNAL OF MATERIALS CHEMISTRY C[J]. 2021, 9(40): 14439-14443, http://dx.doi.org/10.1039/d1tc02287c.
[6] Cheng, Xiyue, Zhang, Yueping, Liu, Lijuan, Wang, Xiaoyang, Whangbo, MyungHwan, Lin, Jing, Deng, Shuiquan. Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O7. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2021, 12(46): 11399-11405, [7] Zhang, Yunqin, Cheng, Xiyue, Tu, Datao, Gong, Zhongliang, Li, Renfu, Yang, Yingjie, Zheng, Wei, Xu, Jin, Deng, Shuiquan, Chen, Xueyuan. Engineering the Bandgap and Surface Structure of CsPbCl3 Nanocrystals to Achieve Efficient Ultraviolet Luminescence. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2021, 60(17): 9693-9698, http://dx.doi.org/10.1002/anie.202017370.
[8] Cheng XiYue, Whangbo MyungHwan, Hong MaoChun, Deng ShuiQuan. Atom Response Theory of Nonlinear Optical Responses and Its Applications. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY[J]. 2020, 39(12): 2172-2181, http://lib.cqvip.com/Qikan/Article/Detail?id=7103737704.
[9] Kang, Xiaoyan, Cheng, Xiyue, Deng, Shuiquan. The bubble problem of the plasma facing material: A finite element study. NUCLEAR ENGINEERING AND TECHNOLOGY[J]. 2020, 52(10): 2290-2298, http://dx.doi.org/10.1016/j.net.2020.03.020.
[10] Cai, Zewen, Cheng, Xiyue, Whangbo, MyungHwan, Hong, Maochun, Deng, Shuiquan. The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe2BO3F2. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2020, 22(34): 19299-19306, http://dx.doi.org/10.1039/d0cp02755c.
[11] Jia, Minghao, Cheng, Xiyue, Whangbo, MyungHwan, Hong, Maochun, Deng, Shuiquan. Second harmonic generation responses of KH2PO4: importance of K and breaking down of Kleinman symmetry. RSC ADVANCES[J]. 2020, 10(44): 26479-26485, https://www.webofscience.com/wos/woscc/full-record/WOS:000548745800053.
[12] Ye, Run, Cheng, Xiyue, Liu, BinWen, Jiang, XiaoMing, Yang, LongQi, Deng, Shuiquan, Guo, GuoCong. Strong nonlinear optical effect attained by atom-response-theory aided design in the Na(2)M(II)MIV2Q(6) (M-II = Zn, Cd; M-IV = Ge, Sn; Q = S, Se) chalcogenide system. JOURNAL OF MATERIALS CHEMISTRY C[J]. 2020, 8(4): 1244-1247, https://www.webofscience.com/wos/woscc/full-record/WOS:000529200300006.
[13] Cheng, Xiyue, Li, ZhenHua, Wu, XinTao, Hong, Maochun, Whangbo, MyungHwan, Deng, Shuiquan. Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials. ACS APPLIED MATERIALS & INTERFACES[J]. 2020, 12(8): 9434-9439, https://www.webofscience.com/wos/woscc/full-record/WOS:000517360000049.
[14] Maggard, Paul A, Cheng, Xiyue, Deng, Shuiquan, Whangbo, MyungHwan. Physical Properties of Molecules and Condensed Materials Governed by Onsite Repulsion, Spin-Orbit Coupling and Polarizability of Their Constituent Atoms. MOLECULESnull. 2020, 25(4): https://doaj.org/article/d8a7c5dcd43c42c5a3035e81e2823dc9.
[15] Cheng, Xiyue, Whangbo, MyungHwan, Hong, Maochun, Deng, Shuiquan. Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio. INORGANIC CHEMISTRY[J]. 2019, 58(15): 9572-9575, https://www.webofscience.com/wos/woscc/full-record/WOS:000480371400009.
[16] Zhang, Yueping, Cheng, Xiyue, Wu, Chen, Koehler, Juergen, Deng, Shuiquan. Electronic Structure and Lithium Diffusion in LiAl2(OH)(6)Cl Studied by First Principle Calculations. MOLECULES[J]. 2019, 24(14): [17] Gordon, Elijah E, Cheng, Xiyue, Kim, Jaewook, Cheong, SangWook, Deng, Shuiquan, Whangbo, MyungHwan. Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO3 (R = Gd, Tb, Dy): Importance of Spin-Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments. INORGANIC CHEMISTRY[J]. 2018, 57(15): 9260-9265, http://dx.doi.org/10.1021/acs.inorgchem.8b01274.
[18] Xu, Jing, Cheng, Xiyue, Deng, Shuiquan. The high reactive site and the unusually short Sc-C bond of the scandium phosphinoalkylidene complex, an explanation from first-principles calculation. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY[J]. 2018, 118(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000448175700001.
[19] Cheng, Xiyue, Whangbo, MyungHwan, Guo, GuoCong, Hong, Maochun, Deng, Shuiquan. The Large Second-Harmonic Generation of LiCs2PO4 is caused by the Metal-Cation-Centered Groups. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2018, 57(15): 3933-3937, https://www.webofscience.com/wos/woscc/full-record/WOS:000428350200010.
[20] Ma, Huannan, Mi, Guofa, Cheng, Xiyue, Liu, Chen, Li, Dianzhong, Li, Yiyi, Xu, Lei, Chen, XingQiu. The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods. JOURNAL OF ALLOYS AND COMPOUNDS[J]. 2017, 726: 173-178, http://dx.doi.org/10.1016/j.jallcom.2017.07.312.
[21] Dr. Xiyue Cheng, Elijah E. Gordon, Prof. Dr. MyungHwan Whangbo, Prof. Dr. Shuiquan Deng. Superconductivity Induced by Oxygen Doping in Y2O2Bi. Angewandte Chemie. 2017, [22] Li, Ronghan, Ma, Hui, Cheng, Xiyue, Wang, Shoulong, Li, Dianzhong, Zhang, Zhengyu, Li, Yiyi, Chen, XingQiu. Dirac Node Lines in Pure Alkali Earth Metals. PHYSICAL REVIEW LETTERS[J]. 2016, 117(9): http://ir.imr.ac.cn/handle/321006/76304.
[23] Zeiringer, Isolde, Cheng, Xiyue, Chen, XingQiu, Bauer, Ernest, Giester, Gerald, Rogl, Peter Franz. Crystal structures and constitution of the binary system iridium-boron. SCIENCE CHINA-MATERIALS[J]. 2015, 58(8): 649-668, https://www.webofscience.com/wos/woscc/full-record/WOS:000364480200007.
[24] Cheng, Xiyue, Li, Ronghan, Li, Dianzhong, Li, Yiyi, Chen, XingQiu. Stable compositions and structures in the Na-Bi system. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2015, 17(10): 6933-6947, http://ir.imr.ac.cn/handle/321006/73778.
[25] Cheng, Xiyue, Li, Ronghan, Li, Dianzhong, Li, Yiyi, Chen, XingQiu. Combined fast reversible liquidlike elastic deformation with topological phase transition in Na3Bi. PHYSICAL REVIEW B[J]. 2015, 92(15): http://ir.imr.ac.cn/handle/321006/74670.
[26] Li, Ronghan, Cheng, Xiyue, Xie, Qing, Sun, Yan, Li, Dianzhong, Li, Yiyi, Chen, XingQiu. Topological Metal of NaBi with Ultralow Lattice Thermal Conductivity and Electron-phonon Superconductivity. SCIENTIFIC REPORTS[J]. 2015, 5: http://ir.imr.ac.cn/handle/321006/73843.
[27] Li, Ronghan, Xie, Qing, Cheng, Xiyue, Li, Dianzhong, Li, Yiyi, Chen, XingQiu. First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba). PHYSICAL REVIEW B[J]. 2015, 92(20): http://ir.imr.ac.cn/handle/321006/74856.
[28] Xing, Weiwei, Liu, Peitao, Cheng, Xiyue, Niu, Haiyang, Ma, Hui, Li, Dianzhong, Li, Yiyi, Chen, XingQiu. Vacancy formation enthalpy of filled d-band noble metals by hybrid functionals. PHYSICAL REVIEW B[J]. 2014, 90(14): http://dx.doi.org/10.1103/PhysRevB.90.144105.
[29] Cheng, XiYue, Chen, XingQiu, Li, DianZhong, Li, YiYi. Computational materials discovery: the case of the W-B system. ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY[J]. 2014, 70: 85-+, https://www.webofscience.com/wos/woscc/full-record/WOS:000332218000002.
[30] Wang, Xin, Cheng, Xiyue, Zhang, Yuting, Li, Ronghan, Xing, Weiwei, Zhang, Pengcheng, Chen, XingQiu. First-principles study of ground-state properties of U2Mo. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2014, 16(48): 26974-26982, http://dx.doi.org/10.1039/c4cp03841j.
[31] Cheng, Xiyue, Li, Ronghan, Sun, Yan, Chen, XingQiu, Li, Dianzhong, Li, Yiyi. Ground-state phase in the three-dimensional topological Dirac semimetal Na3Bi. PHYSICAL REVIEW B[J]. 2014, 89(24): http://ir.imr.ac.cn/handle/321006/73203.
[32] 程曦月, 刘威, 马会财, 黄林杰. 有杆抽油系统的数学建模及诊断. 数学的实践与认识[J]. 2013, 43(15): 71-82, http://ir.imr.ac.cn/handle/321006/71910.
[33] Cheng, Xiyue, Zhang, Wei, Chen, XingQiu, Niu, Haiyang, Liu, Peitao, Du, Kui, Liu, Gang, Li, Dianzhong, Cheng, HuiMing, Ye, Hengqiang, Li, Yiyi. Interstitial-boron solution strengthened WB3+x. APPLIED PHYSICS LETTERS[J]. 2013, 103(17): http://ir.imr.ac.cn/handle/321006/71172.
[34] Niu, Haiyang, Chen, XingQiu, Liu, Peitao, Xing, Weiwei, Cheng, Xiyue, Li, Dianzhong, Li, Yiyi. Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion. SCIENTIFIC REPORTS[J]. 2012, 2: http://ir.imr.ac.cn/handle/321006/60171.
[35] Cheng, X Y, Zhou, J H, Xiong, X, Du, Y, Jiang, C. First-principles thermal equation of state of tungsten carbide. COMPUTATIONAL MATERIALS SCIENCE[J]. 2012, 59: 41-47, http://dx.doi.org/10.1016/j.commatsci.2012.02.028.

   

（ 1 ） 新型磷酸盐深紫外非线性光学材料的高通量计算设计, 主持, 国家级, 2018-01--2020-12
（ 2 ） 硼酸盐非线性光学材料的功能基元理论研究, 主持, 省级, 2019-07--2022-06
（ 3 ） 功能基元理论探索, 参与, 部委级, 2016-07--2021-06
（ 4 ） 中国科学院青年创新促进会会员, 主持, 部委级, 2019-01--2022-12
（ 5 ） 缺陷态及含铋层状超导体超导电性机制的理论与实验研究, 参与, 国家级, 2019-01--2022-12
（ 6 ） 二元硫属中远红外非线性光学材料构效关系研究与高通量计算设计, 主持, 国家级, 2021-01--2024-12
（ 7 ） 第二届福建省科协青年人才托举工程, 主持, 省级, 2021-01--2021-12

（1）非线性光学原子响应理论在材料构效关系研究与设计中的应用   中国材料大会   2021-07-08
（2）非线性光学原子响应理论在材料构效关系研究与设计中的应用   无机晶态材料前沿青年论坛   2021-04-09
（3）基于非线性光学原子响应理论的材料计算设计   中国材料大会   程曦月   2019-07-11
（4）基于非线性光学单原子响应理论的材料计算设计   中国有色金属学会2018青年科技论坛   2018-08-21
（5）Superconductivity induced by oxygen doping in layered Y2O2Bi   7th International Symposium on Structure-Property Relationships in Solid State Materials   2018-06-07
（6）掺杂氧诱导Y2O2Bi超导电性机制   中国材料大会   2016-07-06