# Defects and oxidation resilience in $InSe$

## TL;DR

This study uses density functional theory to analyze intrinsic and oxygen-related defects in indium selenide, revealing oxidation tendencies and defect passivation mechanisms relevant for material stability and electronic properties.

## Contribution

It provides the first detailed computational analysis of defect formation and oxidation behavior in InSe, highlighting defect passivation by oxygen.

## Key findings

- InSe is prone to oxidation but less reactive than phosphorene.
- In-rich InSe has dominant In interstitial and Se vacancy defects.
- Oxygen can passivate Se vacancies, improving material stability.

## 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.