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

Erden Gülebağlan S.

JOURNAL OF TAIBAH UNIVERSITY FOR SCIENCE, cilt.15, sa.1, ss.486-492, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 1
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1080/16583655.2021.1991731
  • Dergi Adı: JOURNAL OF TAIBAH UNIVERSITY FOR SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.486-492
  • Anahtar Kelimeler: Tl (x) al1(-x) p, electronic properties, bowing parameter, density functional theory, AB-INITIO, ELASTIC PROPERTIES, ABSORPTION, SEMICONDUCTORS, TLGASE2, PHASE
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

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.