Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5453073 | Computational Materials Science | 2017 | 8 Pages |
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 GaSe1âxAsx are good absorber of ultraviolet radiation while β-GaAs shows the strong absorption in visible region indicate that GaSe1âxAsx can have potential application in optoelectronic devices.
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