Abstract:
With first-principles calculations, we investigate characteristics of n-and p-type impurities by means of group Ⅴ and Ⅶ atoms substituting selenide atoms in GeSe monolayer. It shows that formation energy increases with increasing impurity atomic size. For group Ⅴ atom-doped GeSe monolayer systems, calculated transition levels indicate that F, Cl, Br or I dopant provides n-type deeper donor impurity states. However, for group Ⅶ atom-doped cases, N, P or As dopant provides n-type shallow acceptor impurity states. It provides theoretical reference for related experimental research.