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

TL;DR

This study uses first-principles calculations to analyze how tellurium atoms distribute in Bi$_2$Se$_3$ when doped, revealing preferences for outer layers and tendencies for Te clustering that affect surface state transport.

Contribution

It provides detailed insights into Te atom distribution patterns in Bi$_2$Se$_3$ and their energetic preferences, which were not previously characterized.

Findings

Te prefers the outer layer until full coverage in Bi$_2$SeTe$_2$

Structures with fewer Te-Se pairs are energetically favored

Potential formation of Te clusters at low annealing temperatures

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.