First-principles study of native point defects in Bi2Se3

2012/06/30 by Xue, L., Pan Zhou, C. X. Zhang +10
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Semiconductor Detectors and Materials #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Topological Materials and Phenomena

paper · pdf · doi:10.48550/arxiv.1207.0103

openalex publication_date 2012/06/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi₂Se₃. Se vacancy in Bi₂Se₃ is a double donor, and Bi vacancy is a triple acceptor. Se antisite (Se_Bi) is always an active donor in the system because its donor level (ε(+1/0)) enters into the conduction band. Interestingly, Bi antisite(Bi_Se1) in Bi₂Se₃ is an amphoteric dopant, acting as a donor when μ_e0.251eV (the material is typical n-type). The formation energies under different growth environments (such as Bi-rich or Se-rich) indicate that under Se-rich condition, Se_Bi is the most stable native defect independent of electron chemical potential μ_e. Under Bi-rich condition, Se vacancy is the most stable native defect except for under the growth window as μ_egt;0.262eV (the material is typical n-type) and Δμ_Se

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