Atomic Distributions in Topological Insulator Bi₂Se_3-xTe_x

2016/12/14 by Kaixin Huang, Haotian Zheng, Huang, Kaixin +3
Engineering · Physics and Astronomy · #Advanced Semiconductor Detectors and Materials #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Photorefractive and Nonlinear Optics #Topological Materials and Phenomena

paper · pdf · doi:10.48550/arxiv.1612.04756

openalex publication_date 2016/12/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Bi₂Se₃ 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 Bi₂Se₃ with different Te concentrations, using first-principles density-functional-theory calculations. We show that Te prefer the outer layer, until the composition becomes Bi₂SeTe₂ 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.

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