Structural and Optical Properties of GaAs0.5Sb0.5 and In0.5Ga0.5As0.5Sb0.5: ab initio Calculations for Pure and Doped Materials
Structural and Optical Properties of GaAs0.5Sb0.5 and In0.5Ga0.5As0.5Sb0.5: ab initio Calculations for Pure and Doped Materials
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DOI：
10.1088/0256-307x/29/3/037302
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发表时间：
2012-03
影响因子：
3.5
通讯作者：
M. Othman;K. A. Mishjil;N. Habubi
中科院分区：
文献类型：
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作者：
M. Othman;K. A. Mishjil;N. Habubi
我们进行了第一性原理研究，以评估GaAsxSb 1 −x三元和InyGa 1 − yAsxSb 1 −x四元半导体合金的结构，电子和光学性质，直到x = 0.5，y = 0.5。我们采用Perdew-Burke-Ernzerhof形式的广义梯度近似（GGA）的密度泛函理论（DFT）的框架内，通过使用模拟程序。在不同的配置下进行计算。计算了这些合金的晶格参数和光学带隙能。光学带隙分别随As和In浓度的增加和减少而变化。讨论了介电函数ω_1（ω）的光学电导率、光学吸收和真实的部分。我们的结果与文献中的理论和实验数据吻合得很好。
We perform a first-principles study to evaluate the structural, electronic and optical properties of GaAsxSb1−x ternary and InyGa1−yAsxSb1−x quaternary semiconductor alloys up to x = 0.5, y = 0.5. We employ the Perdew-Burke-Ernzerhof form of the generalized gradient approximation (GGA) within the framework of density functional theory (DFT) by using a simulation program. Calculations are carried out in different configurations. For these alloys, lattice parameters and optical band gap energy are calculated. The optical band gaps vary with increasing and decreasing As and In concentrations, respectively. The optical conductivity, absorption and the real part of the dielectric function ∊1(ω) are discussed. Our results agree well with the theoretical and experimental data available in the literature.