Based on the First-principles calculations, we have investigated the opto-electronic properties of AlGaX₂(X=As, Sb). We find that the AlGaX₂(X=As, Sb) is energetically stable due to lower formation enthalpy. Additionally, the dynamical stability is also confirmed by phonon calculation and found no-imaginary frequencies in the phonon-spectra. Interestingly, both AlGaAs₂ and AlGaSb₂ compounds possesses semiconductor nature with a direct bandgap of 1.40 eV and 0.70 eV, respectively. For the technological applications of AlGaX₂(X=As, Sb), we have analyzed optical properties in terms of absorption of photon energy and polarization. A strong absorption peaks are observed in the visible region. Moreover, the thermoelectric properties are calculated in terms of electrical/thermal conductivities, Seebeck coefficient, and figure of merit (ZT). Thermal parameters are critical for determining a material’ thermal stability across the wide range of temperatures. We expect that our calculated properties of AlGaAs₂ and AlGaSb₂ compounds could pave a new route for the applications in the optoelectronics and thermoelectric devices.

基于第一性原理计算，我们研究了AlGaX ₂ (X=As, Sb)的光电特性。我们发现 AlGaX ₂ (X=As, Sb) 由于较低的形成焓而在能量上是稳定的。此外，声子计算也证实了动力学稳定性，并在声子光谱中发现了无虚频率。有趣的是，AlGaAs ₂和AlGaSb ₂化合物都具有半导体性质，直接带隙分别为1.40 eV 和0.70 eV。对于 AlGaX ₂的技术应用(X=As, Sb)，我们分析了光子能量吸收和偏振方面的光学特性。在可见光区观察到强吸收峰。此外，热电特性是根据电/热导率、塞贝克系数和品质因数 (ZT) 计算的。热参数对于确定材料在宽温度范围内的热稳定性至关重要。我们期望我们计算出的 AlGaAs ₂和 AlGaSb ₂化合物的性质可以为在光电子和热电器件中的应用铺平一条新途径。