First-principles investigation of structural and electronic properties of TlxAl1−xP ternary alloys

Abstract

In this study, the structural and electronic properties of semiconductor TlxAl1−xP alloys were derived from minimum total energy by using Density Functional Theory with Local Density Approximation. A 16 atom supercell was used to model the ternary TlxAl1−xP alloys. The lattice constant, electronic band gap energies and bowing parameters was examined. The lattice constant of the TlxAl1−xP alloys comply well with Vegard's law. Also, the polynomial equation of concentration dependent electronic band gap energy of the TlxAl1−xP is Eg(x) = 2.02693x3 − 2.17819x2 − 1.15118x + 1.29644 (eV). Electronic band gap bowing parameters vary depending on the Thallium concentration value. It was concluded that the average bowing parameter of TlxAl1−xP alloys was b = 1.1649 eV.

Keywords

• tlxal1−xp
• electronic properties
• bowing parameter
• density functional theory