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Influence of Strain on the Band Gap of Cu2O

Journal article
Authors Alberto Visibile
Richard Baochang Wang
Alberto Vertova
Sandra Rondinini
Alessandro Minguzzi
Elisabet Ahlberg
Michael Busch
Published in Chemistry of Materials
Volume 31
Pages 4787-92
ISSN 0897-4756
Publication year 2019
Published at Department of Chemistry and Molecular Biology
Pages 4787-92
Language en
Links https://doi.org/10.1021/acs.chemmat...
Subject categories Materials Chemistry, Theoretical Chemistry

Abstract

© 2019 American Chemical Society. Cu2O has been considered as a candidate material for transparent conducting oxides and photocatalytic water splitting. Both applications require suitably tuned band gaps. Here we explore the influence of compressive and tensile strain on the band gap by means of density functional theory (DFT) modeling. Our results indicate that the band gap decreases under tensile strain while it increases to a maximum under moderate compressive strain and decreases again under extreme compressive strain. This peculiar behavior is rationalized through a detailed analysis of the electronic structure by means of density of states (DOS), density overlap region indicators (DORI), and crystal overlap Hamilton populations (COHP). Contrary to previous studies we do not find any indications that the band gap is determined by d10-d10 interactions. Instead, our analysis clearly shows that both the conduction and the valence band edges are determined by Cu-O antibonding states. The band gap decrease under extreme compressive strain is associated with the appearance of Cu 4sp states in the conduction band region.

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