First principle investigation of stuctural, electronic, and thermoelectric properties of Ga1-x In x P (x = 0.0 to 1.0) alloys

Abstract Group III-V semiconductors are extensively studied for various technological applications. Different properties of Ga 1-x In x P such as electronic, optical, elastic, thermal and mechanical properties were studied under different concentrations. However, there is no evident for thermoelectric performance of Ga 1-x In x P (x = 0.0, 0.25, 0.50, 0.75 and 1.0). In the present study, the structural, electronic and thermoelectric behavior of Ga 1-x In x P computed by utilizing the WIEN2K package. The InP show indirect semiconductor nature of band gap of 2.1 eV. By adding the concentration of In, the band gap nature shifts from indirect to direct with a decrease in the band gap. For thermoelctric properties, Seebeck, thermal and electrical conductivity, power factor and figure of merit ZT are investigated through the BoltzTraP code. Our study reveals that Ga 1-x In x P has a maximum value of ZT = 0.79 at x = 1, provide an opportunity for developing good thermoelectric devices.