Abstract
In this study, the structural and electronic properties of semiconductor Tl x Al1−x P 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 Tl x Al1−x P alloys. The lattice constant, electronic band gap energies and bowing parameters was examined. The lattice constant of the Tl x Al1−x P alloys comply well with Vegard's law. Also, the polynomial equation of concentration dependent electronic band gap energy of the Tl x Al1−x P is Eg (x) = 2.02693x 3 − 2.17819x 2 − 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 Tl x Al1−x P alloys was b = 1.1649 eV.
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