Defects and oxidation resilience in $InSe

Phys. Rev. B 96, 054112 (2017) 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.