Article ID Journal Published Year Pages File Type
5453073 Computational Materials Science 2017 8 Pages PDF
Abstract

We report first-principle calculations of the structural, electronic and optical properties of β-GaSe under substitutional doping of arsenic with selenium within density functional theory. We find that the band gap not only decreases with doping concentration but also depends on the substitutional sites of Se. In addition, the substitution of As on Se-site create doping energy levels, just above the Fermi level, suggest the p-type semi-conducting behavior. Moreover, from the optical studies we observed that GaSe1−xAsx are good absorber of ultraviolet radiation while β-GaAs shows the strong absorption in visible region indicate that GaSe1−xAsx can have potential application in optoelectronic devices.

Graphical abstractDownload high-res image (189KB)Download full-size image

Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
Authors
, , , ,