Dr. Xiyue Cheng

Affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences 

Address: No. 155 Yangqiao Road West, Fuzhou, 350002, China

E-mail: xycheng@fjirsm.ac.cn

Research Areas

First-principles calculation and design of optoelectronic materials

Education

2011-09 -- 2016-07 Institute of Metal Research, Chinese Academy of Sciences, Doctor's Degree

2006-09 -- 2011-06 Powder Metallurgy Research Institute, Central South University, Bachelor's Degree

Experience

   
Work Experience

2019-01 -- Present, Associate Professor, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

2016/07 -- 2018-12, Assistant Professor, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

Publications


Papers

1) X. Y. Cheng, M.-H. Whangbo*, G.-C. Guo, M. C. Hong, S. Deng*, Large second harmonic generation of LiCs2PO4 caused by the metal-cation-centered groups, Angew. Chem. Int. Ed. 2018, 57, 3933-3937.

2) X. Y. Cheng, E. E. Gordon, M. H. Whangbo*, S. Deng*, Superconductivity induced by oxygen doping in Y2O2Bi, Angew. Chem. Int. Ed. 2017, 56, 10123-10126.

3) S.-P. Guo#*, X. Y. Cheng#, Z. D. Sun, Y. Chi, B.-W. Liu, X.-M. Jiang, S.-F. Li, H.-G. Xue, S. Deng*, V. Duppel, J. Köhler, G.-C. Guo*, Large SHG Effect and High LIDT Observed Coexisting in Gallium Selenide: a Simple but Perfect Case, Angew. Chem. Int. Ed. 2019, 131, 8171-8175.

4) X. Y. Cheng, Z. H. Li, X.-T. Wu, M. C. Hong, M.-H. Whangbo*, S. Deng*. Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials. ACS Appl. Mater. Interfaces 2020, 12, 9434-9439.

5) R. Ye#, X. Y. Cheng#, B.-W. Liu, X.-M. Jiang,, L.-Q. Yang, S. Deng*, G.-C. Guo*, Strong Nonlinear Optical Effect Attained by Atom-Response-Theory Aided Design in the Na2MIIMIV2Q6 (MII=Zn, Cd; MIV= Ge, Sn; Q= S, Se) Chalcogenide system. J Mater. Chem. C 2020, 8, 1244-1247.

6) X. Y. Cheng, M.-H. Whangbo*, M. C. Hong, S. Deng*, Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio, Inorg. Chem. 2019, 58, 9572-9575.

7) H. Ma, G. Mi, X. Y. Cheng*, C. Liu, D. Li, Y. Li, L. Xu*, X.-Q. Chen*, The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods, J. Alloys Comp. 2017, 726, 173-178.

8) X. Y. Cheng, R. H. Li, D. Z. Li, Y. Y. Li and X.-Q. Chen*, Combined Fast Reversible Liquid-like Elastic Deformation with Topological Phase Transition in Na3Bi, Phy. Rev. B 2015, 92, 155109. 

9) X. Y. Cheng, R. H. Li, X.-Q. Chen*, D. D. Li, Y. Y. Li, Ground-state Phase in the Three-dimensional Topological Dirac Semimetal Na3Bi, Phy. Rev. B 2014, 89, 245201. 

10) X. Y. Cheng, W. Zhang, X.-Q. Chen*, H. Y. Niu, P. T. Liu, K. Du*, G. Liu, D. D. Li, H.-M. Cheng, H. Q. Ye, and Y. Y. Li, Interstitial-boron Solution Strengthened WB3+x, App. Phys. Lett. 2013, 103, 171903.

11) X. Y. Cheng, R. H. Li, D. Z. Li, Y. Y. Li and X.-Q. Chen*, Stable Compositions and Structures in the Na-Bi System, Phys. Chem. Chem. Phys. 2015, 17, 6933-6947.

12) I. Zeiringer#, X. Y. Cheng#, X.-Q. Chen*, E. Bauer, G. Giester and P. F. Rogl*, Crystal Structures and Constitution of the Binary System Iridium-Boron. Sci. China Mater. 2015, 58, 648-668. 

13) X. Y. Cheng, X.-Q. Chen*, D. D. Li, Y. Y. Li, Computational Materials Discoveries: A case of the W-B System, Acta Crystallogr. C 2014, 70, 85-103.



Research Interests

  • First principles calculation of photoelectric materials

  • High throughput computational materials prediction and design