Computational study of lattice dynamics and mechanical properties of AlxIn1-xPySbzAs1-y-z/InP under the effect of composition

Abstract

Abstract For the first time, the composition dependence of pentanary AlInPSbAs alloy is described. The effect of composition on the polarity ( ∝ p ) , mechanical parameters have been calculated for the AlxIn1-xPySbzAs1-y-z alloy. The impact of composition on the internal strain parameter ( ζ ) , bond-bending force constant (α), bond-stretching force constant (β), and sound velocity (v) has been reported. Results from experiments and the investigated properties of the new alloy show a high degree of agreement. In this work, the density function theory (DFT) and the empirical pseudo-potential approach (EPM) with the virtual crystal approximation (VCA) have been used. The outcomes are expected to be used in optoelectronic applications and in understanding the mechanical properties of AlxIn1-xPySbzAs1-y-z alloy.