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Defects and oxidation resilience in InSe

TitleDefects and oxidation resilience in InSe
Publication TypeJournal Article
Year of Publication2017
AuthorsXiao, K. J., Carvalho A., and Neto Castro A. H.
JournalPhys. Rev. B
Volume96
Pagination054112
Date Published08/2017
ISSN2469-9950
Keywords2-dimensional materials, augmented-wave method, crystals, gallium sulfide monolayer, indium selenide, optical-properties, spectroscopy
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.

DOI10.1103/PhysRevB.96.054112

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