Education and working experience:

• Tsinghua University, Ph.D. 2004

• Tsinghua University, B.S. 1999

Biography：

Research Interests:

• First-principles calculation

• EELS and dielectric function

• Excited electronic structure

• Semiconductor physics

Main Courses：

1. Semiconductor Materials

2. Computational Materials

3. Materials Analysis

4. Materials Computation and Design (Graduate course)

Honors and Recognition:

• Nomination Award for “Good teachers in my heart” by graduates of 2012.

• Royal Society Sino-British Fellowship Trust Awards (2005)

Recent Publications:

1. A. A. Sun, S. P. Gao*. Depolarization of few-layer III–V and II–VI materials through symmetric rumpling. Physical Chemistry Chemical Physics 24: 12621-12630 (2022)

2. W. J. Wang, S. P. Gao*. Electronic and catalytic properties of carbon nitride derivatives tuned by building blocks and linkages. International Journal of Hydrogen Energy 47: 8761-8775 (2022)

3. T. Wang, G. X. Ren, H. Y. Xia, Z. Shadike, T. Q. Huang, X. L. Li, S. Y. Yang, M. W. Chen, P. Liu, S. P. Gao*, X. S. Liu*, Z. W. Fu*. Anionic redox regulated via metal-ligand combinations in layered sulfides. Advanced Materials 34(4): 2107353 (2021)

4. G. Yang, S. P. Gao*. A method to restore the intrinsic dielectric functions of 2D materials in periodic calculations. Nanoscale 13: 17057 (2021)

5. G. Yang, W. X. Xu, S. P. Gao*. Electronic and optical properties of ultrathin cerium dioxide: A many-body GW-BSE investigation. Computational Materials Science 198: 110696 (2021)

6. J. H. Weng, S. P. Gao*. Layer-dependent band gaps and dielectric constants of ultrathin fluorite crystals. Journal of Physics and Chemistry of Solids 148: 109738 (2021)

7. A. A. Sun, S. P. Gao*, G. Gu*. Peculiar bond characters of fivefold coordinated octet compound crystals. Chemical Science 11(17): 4340-4350 (2020). (Pick of the Week)

8. H. M. Tang†, A. A. Sun†, S. P. Gao*, Stability, electronic structures, and band alignment of two-dimensional IIA-IV-N2 materials. Physical Review Materials 4: 084004 (2020)

9. L. F. Wang*, L. Liu, J. Chen, A. Mohsin, J. H. Yum, T. W. Hudnall, C. W. Bielawski, T. Rajh, X. D. Bai, S. P. Gao*, G. Gu*. Synthesis of honeycomb-structured beryllium oxide via graphene liquid cells. Angewandte Chemie International Edition 59(36): 15734–15740 (2020).

10. Y. J. Zhang, H. M. Tang, S. P. Gao*. Density functional theory study of ZnIn2S4 and CdIn2S4 polymorphs using full-potential linearized augmented plane wave method and modified Becke-Johnson potential, Physica Status Solidi B-Basic Solid State Physics, 257(1): 1900485 (2020).

11. A. A. Sun, S. P. Gao*, G. Gu*. Stability and electronic properties of GaN phases with inversion symmetry to inherently inhibit polarization. Physical Review Materials 3(10): 104604 (2019).

12. J. H. Weng, S. P. Gao. Structures and characteristics of atomically thin ZrO2 from monolayer to bilayer and two-dimensional ZrO2-MoS2 heterojunction. RSC Advances, 9(57): 32984-32994 (2019).

13. H. M. Tang, S. P. Gao*. First-principles study of structural, vibrational, and electronic properties of trigonally bonded II-IV-N2. Computational Materials Science, 158: 88-97 (2019)

14. J. H. Weng, S. P. Gao*. A honeycomb-like monolayer of HfO2 and the calculation of static dielectric constant eliminating the effect of vacuum spacing. Physical Chemistry Chemical Physics, 20: 26453-26462 (2018)

15. Y. S. Si, T. Q. Huang, Q. J. Li, Y. T. Huang, S. P. Gao*, M. Chen*, L. M. Wu*. Hierarchical macro–mesoporous polymeric carbon nitride microspheres with narrow bandgap for enhanced photocatalytic hydrogen production. Advanced Materials Interfaces 2018: 1801241 (2018).

16. K. L. Wang, S. P. Gao*. Phonon dispersions, band structures, and dielectric functions of BeO and BeS polymorphs. Journal of Physics and Chemistry of Solids 118: 242-247 (2018)

17. J. F. Shen, H. Wang, P. Y. Zhuang, H. T. Zeng, Y. C. Ge, C. Steven, P. Dong, S. P. Gao*, M. X. Ye*. A general strategy for the functionalization of two-dimensional metal chalcogenides. Nanoscale 10(22): 10657-10663 (2018)