Atomic Distributions in Topological Insulator Bi${}_2$Se${}_{3-x}$Te${}_x$

Abstract

Bi${}_2$Se${}_3$ is a topological insulator and it is often doped with Te to compensate the $n$-type carriers due to Se vacancies. Different doping patterns of Te would influence the transport characteristics of the surface states. We study the Te atom distribution in Bi${}_2$Se${}_3$ with different Te concentrations, using first-principles density-functional-theory calculations. We show that Te prefer the outer layer, until the composition becomes Bi${}_2$SeTe${}_2$ and the outer layer is full of Te. And for a fixed ratio of Se and Te atoms within a single layer, we find that the structures with less number of adjacent Te-Se pairs tend to have lower energies. This might result in the formation of local Te clusters under low annealing temperatures.