First-principles calculations of structural and electronic properties of TlxGa1-xAs alloys

Akyuz G. B., Tunali A. Y., Gulebaglan S., Yurdasan N. B.

CHINESE PHYSICS B, vol.25, no.2, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 25 Issue: 2
  • Publication Date: 2016
  • Doi Number: 10.1088/1674-1056/25/2/027101
  • Journal Name: CHINESE PHYSICS B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Van Yüzüncü Yıl University Affiliated: Yes


The zincblende ternary alloys TlxGa1-xAs (0 < x < 1) are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys, 16-atom supercells with the 2 x 2 x 2 dimensions are used and the dependency of the lattice parameter, bulk modulus, electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary TlxGa1-xAs alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.