First-principles investigation of structural and electronic properties of TlxAl1- x P ternary alloys


Erden Gülebağlan S.

JOURNAL OF TAIBAH UNIVERSITY FOR SCIENCE, vol.15, no.1, pp.486-492, 2021 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 15 Issue: 1
  • Publication Date: 2021
  • Doi Number: 10.1080/16583655.2021.1991731
  • Journal Name: JOURNAL OF TAIBAH UNIVERSITY FOR SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Page Numbers: pp.486-492
  • Keywords: Tl (x) al1(-x) p, electronic properties, bowing parameter, density functional theory, AB-INITIO, ELASTIC PROPERTIES, ABSORPTION, SEMICONDUCTORS, TLGASE2, PHASE
  • Van Yüzüncü Yıl University Affiliated: Yes

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 E-g (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.