Native defects in second-generation topological insulators: Effect of spin-orbit interaction on Bi2Se3

被引：125

作者：

West, D. ^{[1
]}

Sun, Y. Y. ^{[1
]}

Wang, Han ^{[1
]}

Bang, Junhyeok ^{[1
]}

Zhang, S. B. ^{[1
]}

机构：

[1] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 12期

关键词：

AUGMENTED-WAVE METHOD; SINGLE DIRAC CONE; SURFACE-STATES; BI2TE3;

D O I：

10.1103/PhysRevB.86.121201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Native defects in pnictogen chalcogenides are currently a great barrier toward the realization of the exotic properties of this class of topological insulators. Previous first-principles results of low-energy defects in Bi2Te3 and Sb2Te3 are in qualitative agreement with experiments. However, for Bi2Se3 the calculated low-energy defects are antisites, opposed to the Se vacancy (V-Se) as observed experimentally. We find that the inclusion of spin-orbit interaction drastically shifts the band-edge energies of the bulk states with respect to defect transition energies. It turns the Bi antisite (Bi-Se) from an acceptor to a donor and makes V-Se more stable than Bi-Se. This brings the calculated results for native defects in pnictogen chalcogenides into agreement with experiments.

引用

页数：4

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