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.

arXiv comment9 pages, 8 figures, 2 tables, 49 references

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• High Electron Mobility, Quantum Hall Effect and Anomalous Optical Response in Atomically Thin InSe
• Oxygen defects in phosphorene
• Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations
• Multiferroic Two-Dimensional Materials
• Electronic and optical properties of two-dimensional InSe from a DFT-parameterized tight-binding model
• Air passivation of chalcogen vacancies in two-dimensional semiconductors
• Donor and Acceptor Levels in Semiconducting Transition Metal Dichalcogenides

Cited by in corpus (6)

• The role of traps in the photocurrent generation mechanism in thin In-Se photodetectors
• The optical properties of few-layer InSe
• Spin-orbit coupling, optical transitions, and spin pumping in mono- and few-layer InSe
• Effects of Graphene/BN Encapsulation, Surface Functionalization and Molecular Adsorption on the Electronic Properties of Layered InSe: A First-Principles Study
• Electrical detection of the flat band dispersion in van der Waals field-effect structures
• Indium selenides for next-generation low-power computing devices