Structural, electronic and optical properties of layered GaSe1−xAsx
Structural, electronic and optical properties of layered GaSe1−xAsx
复制标题
DOI：
10.1016/j.commatsci.2017.07.020
复制
发表时间：
2017-11
影响因子：
3.3
通讯作者：
B. P. Bahuguna;L. Saini;Rajesh O. Sharma;B. Tiwari
中科院分区：
文献类型：
--
作者：
B. P. Bahuguna;L. Saini;Rajesh O. Sharma;B. Tiwari
我们报告了密度泛函理论中砷与硒替代掺杂下 β-GaSe 的结构、电子和光学性质的第一性原理计算。我们发现带隙不仅随掺杂浓度而减小，而且还取决于 Se 的取代位点。此外，As 在 Se 位上的取代产生了略高于费米能级的掺杂能级，表明了 p 型半导体行为。此外，从光学研究中我们观察到GaSe 1− x As x 是良好的紫外辐射吸收体，而β-GaAs 在可见光区域表现出强吸收，表明GaSe 1− x As x 在光电器件中具有潜在的应用前景。
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 GaSe 1− x As x are good absorber of ultraviolet radiation while β-GaAs shows the strong absorption in visible region indicate that GaSe 1− x As x can have potential application in optoelectronic devices.