2 papers
cond-mat.mtrl-sci2019
A realistic dimension-independent approach for charged defect calculations in semiconductors
Jin Xiao, Kaike Yang, Dan Guo +5
First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical proper…
cond-mat.mtrl-sci2018
Calculations of point defects in the layered MX2 (M=Mo, W; X=S, Te): Substitution by the groups III, V and VII elements
Dan Guo, Kaike Yang, Tao Shen +5
Dopability in semiconductors plays a crucial role in device performance. Using the first-principles density-functional theory calculations, we investigate systematically the doping…