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arXiv · 1705.05519

Defects and oxidation resilience in $InSe$

KaiJian Xiao·Alexandra Sarabando de Carvalho·Antonio Helio Castro Neto
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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.

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KaiJian Xiao, Alexandra Sarabando de Carvalho, Antonio Helio Castro Neto. 2017-05-16. Defects and oxidation resilience in $InSe$. https://doi.org/10.1103/physrevb.96.054112

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