Abstract A detailed study of the structural, electronic, elastic and thermoelectric properties of AlxGa1-xN (x = 0, 0.125, 0.375, 0.625, 0.875 and 1) semiconductors, was performed by applying the density functional theory within the full-potential linearized augmented plane wave method. The calculations of the structural and elastic properties were performed utilizing the generalized gradient approximation of Perdew-Burke and Ernzerhof to obtain reliable results of the lattice constant with the experimental values. Furthermore, the calculated elastic properties indicate that AlxGa1-xN materials are mechanically stable. The acquired electronic results, using the modified Becke-Johnson approach, show that AlxGa1-xN materials are wide bandgap semiconductors with an energy bandgap varies from 2.973 eV for GaN to 4.939 eV for AlN. Moreover, The thermoelectric properties were investigated based on a full iterative solution to the Boltzmann transport equation. AlxGa1-xN materials have a large figure of merit, an important value of power factor, high Seebeck coefficient, maximum values of electrical conductivity and low values of thermal conductivity which indicate that our materials are potential candidates for thermoelectric applications.

中文翻译：

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AlxGa1-xN (x = 0, 0.125, 0.375, 0.625, 0.875 and 1) 半导体的结构、弹性、电子和热电特性

摘要 通过在全电位线性化增广范围内应用密度泛函理论，对 AlxGa1-xN (x = 0, 0.125, 0.375, 0.625, 0.875 and 1) 半导体的结构、电子、弹性和热电特性进行了详细研究。平面波法。利用 Perdew-Burke 和 Ernzerhof 的广义梯度近似进行结构和弹性特性的计算，以获得具有实验值的晶格常数的可靠结果。此外，计算出的弹性性能表明 AlxGa1-xN 材料在机械上是稳定的。使用改进的 Becke-Johnson 方法获得的电子结果表明，AlxGa1-xN 材料是宽带隙半导体，其能带隙从 GaN 的 2.973 eV 到 AlN 的 4.939 eV。而且，基于玻尔兹曼输运方程的完全迭代解研究热电性质。AlxGa1-xN 材料具有较大的品质因数、重要的功率因数值、高塞贝克系数、最大电导率值和低热导率值，这表明我们的材料是热电应用的潜在候选材料。