Analysis of ternary AlGaX2(X = As, Sb) compounds for opto-electronic and renewable energy devices using density functional theory

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.

Automated summary

Utilizing first-principles calculations, the opto-electronic properties of AlGaX2(X = As, Sb) were investigated, revealing energetically stable compounds with no imaginary frequencies in the phonon spectra. Both AlGaAs2 and AlGaSb2 exhibited semiconductor nature with direct bandgaps, providing potential for applications in optoelectronics and thermoelectric devices.