Defects and oxidation resilience in $InSe$

Abstract

We use density functional theory to study intrinsic defects and oxygen related defects in indium selenide. We find that $InSe$ is prone to oxidation, but however not reacting with oxygen as strongly as phosphorene. The dominant intrinsic defects in $In$-rich material are the $In$ interstitial, a shallow donor, and the $Se$ vacancy, which introduces deep traps. The latter can be passivated by oxygen, which is isoelectronic with $Se$. The dominant intrinsic defects in $Se$-rich material have comparatively higher formation energies.

9 pages, 8 figures, 2 tables, 49 references