Shengbai Zhang

Kodosky Constellation, Physics, Applied Physics & Astronomy

My research involves first-principles calculations, theory, and modeling of structural and electronic properties of condensed matter by using the petaflop computational facilities at RPI’s Center for Computational Innovations (CCI). Research directions are largely clean-energy and electronic-applications driven. In particular, I pioneered first-principles theory of defects in semiconductors in the late eighties and since then I have studied numerous defects, especially those in photovoltaic semiconductors. I pioneered first-principles theory of unconventional coordination chemistry of molecular hydrogen on open metal sites as a possible means to store hydrogen on board. I also have a longtime exposure to the physics and chemistry of semiconductor nanostructures and surfaces. In recent years, I study water splitting, ultrafast phase change memory, topological insulators, Weyl semimetals, nano-catalysis, two-dimensional materials, chalcogenide perovskites, monolayer-thick high-temperature superconductor films, and real-time carrier dynamics. I have published 345 peer-reviewed papers in journals such as Phys. Rev. Lett., Nature Comm., PNAS, JACS, Nano Lett. with over 21,000 total citations (Hirsch Index = 69) by Google Scholar’s count and 15,300 (Hirsch Index = 61) by Web of Science's count.


Ph.D., University of California at Berkeley, 1989 (Physics). M.S., University of California at Berkeley, 1985 (Physics). B.S., Jilin University, Changchun, China, 1982 (Electronic Science and Engineering).

Research Focus
  • defective materials
  • topological matters
  • catalysis
  • van der Waals materials
  • perovskites
  • real-time carrier dynamics
Select Works
  • H. Wang, J. Bang, Y. Sun, L. Liang, D. West, V. Meunier, and S. Zhang, “The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures”, Nature Comm. 7, 11504 (2016).
  • S. Lei, H. Wang, L. Huang, Y.-Y. Sun, and S. Zhang, “Stacking Fault Enriching the Electronic and Transport Properties of Few-Layer Phosphorenes and Black Phosphorus”, Nano Lett. 16, 1317 (2016).
  • Y.-P. Chen, Y. Xie, S. A. Yang, H. Pan, F. Zhang, M. L. Cohen, and S. Zhang, “Nanostructured carbon allotropes with Weyl-like loops and points”, Nano Lett. 15, 6974 (2015).
  • D. Wang, D. Han, X.-B. Li, S.-Y. Xie, N.-K. Chen, W. Q. Tian, D. West, H.-B. Sun, and S. B. Zhang, “Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials”, Phys. Rev. Lett. 114, 196801 (2015).
  • L. Seixas, D. West, A. Fazzio & S. B. Zhang, “Vertical twinning of the Dirac cone at the interface between topological insulators and semiconductors”, Nature Comm. 6, 7630 (2015).
  • Y.-Y. Sun, M. L. Agiorgousis, P. Zhang, and S. Zhang, “Chalcogenide perovskites for photovoltaics”, Nano Lett. 15, 581 (2015).
  • M. L. Agiorgousis, Y.-Y. Sun, H. Zeng, and S. Zhang, “Strong covalency-induced recombination centers in perovskite solar cell material CH3NH3PbI3”, J. Am. Chem. Soc. 136, 14570 (2014).
  • M. Zhu, M. Xia, F. Rao, X. Li, L. Wu, X. Ji, S. Lv, Z. Song, S. Feng, H. Sun, and S. Zhang, “One order of magnitude faster phase change at reduced power in Ti-Sb-Te”, Nature Comm. 5, 4086 (2014).