First-principles study of native point defects in topological insulator Bi₂Se₃

2012/01/12 by Shuang-Xi Wang, Shuangxi Wang, Ping Zhang +5
Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Thermoelectric Materials and Devices #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Topological Materials and Phenomena #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1201.2469

arxiv created 2012/01/12 · openalex publication_date 2012/01/12 · arxiv updated 2012/01/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

The p-type Bi₂Se₃ is much desirable as a promising thermoelectric material and topological insulator, while the naturally grown Bi₂Se₃ is always n-type doped by native point defects. Here we use first-principles calculations to identify the origin of the n-type tendency in bulk Bi₂Se₃: The Se vacancies (V_Se1 and V_Se2) and Se_Bi antisite dominate the donorlike doping with low formation energy, while the predisposed Bi_Se1 defect results in the pair of V_Se1 and Bi interstitial, which is also a donor rather than an acceptor. Moreover, for Bi₂Se₃(111) surface, we find that the band structures modulated by the defects explicitly account for the existing experimental observations of n-type preference.

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