Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory

Abstract

We have employed first principles total energy calculations in the framework of density functional theory, with plane wave basis sets and screened exchange hybrid functionals to study the incorporation of intrinsic defects in bulk β-In2S3. The results are obtained for In-rich and S-rich experimental growth conditions. The charge transition level is discussed for all native defects, including VIn, VS, Ini, Si, SIn, and InS, and a comparison between the theoretically calculated charge transition levels and the available experimental findings is presented. The results imply that β-In2S3 shows n-type conductivity under both In-rich and S-rich growth conditions. The indium antiisite (InS), the indium interstitial (Ini), and the sulfur vacancy (VS′) are found to be the leading sources of sample's n-type conductivity. When going from the In-rich to the S-rich condition, the conductivity of the material decreases; however, the type of conductivity remains unchanged.