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

Group III-V semiconductors are extensively studied for various technological applications. Different properties of Ga1-xInxP such as electronic, optical, elastic, thermal and mechanical, etc. were studied under different concentrations. However, there is no evident for thermoelectric performance of Ga1-xInxP (x = 0.0, 0.25, 0.50, 0.75 and 1.0). In the present study, we have calculated the structural, electronic and thermoelectric behavior of Ga1-xInxP 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 thermoelectric properties, Seebeck, thermal and electrical conductivity, power factor and figure of merit ZT are investigated through the BoltzTraP code. Our study reveals that Ga1-xInxP has a maximum value of ZT=0.79 at x=1, provide an opportunity for developing good thermoelectric devices.

Refractive Index of BAs1-xPx Semiconductors

Ternary alloys of group III-V semiconductors have important applications in fabrication of electro-optical devices. Their refractive index and related optical properties are of attractive interest in theoretical and experimental study. According to the Philips scale of iconicity, BP (fi =0.006) and BAs (fi =0.002) are the most covalent of the III-V semiconductors and there are interesting consequences of this property. We present a theoretical procedure for the study of refractive index of ternary alloy BAs1-xPx. The calculations are based on the pseudopotential formalism in which local potential coupled with the virtual crystal approximation (VCA) is applied to evaluate refractive index for the entire range of the alloy composition x of the ternary alloy BAs1-xPx. To incorporate screening effect, Nagy’s local field correction function has been employed. The screening functions of Hartree, Taylor, Ichimaru et al., Farid et al. and Sarkar et al. are also integrated for comparative study. Our results for parent compounds are compared to experiment and other available such theoretical findings and showed relatively good agreement. During present theoretical study it is concluded that refractive index fairly depends on the selection of the local field correction function.