First-principles study of native point defects in Bi2Se3

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 Bi$_2$Se$_3$. Se vacancy in Bi$_2$Se$_3$ 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 ($\varepsilon$(+1/0)) enters into the conduction band. Interestingly, Bi antisite(Bi$_{Se1}$) in Bi$_2$Se$_3$ is an amphoteric dopant, acting as a donor when $\mu$$_e$$<$0.119eV (the material is typical p-type) and as an acceptor when $\mu$$_e$$>$0.251eV (the material is typical n-type). The formation energies under different growth environments (such as Bi-rich or Se-rich) indicate that under Se-rich condition, Se$_{Bi}$ is the most stable native defect independent of electron chemical potential $\mu$$_e$. Under Bi-rich condition, Se vacancy is the most stable native defect except for under the growth window as $\mu$$_e$$>$0.262eV (the material is typical n-type) and $\Delta$$\mu$$_{Se}$$<$-0.459eV(Bi-rich), under such growth windows one negative charged Bi$_{Se1}$ is the most stable one.