First-principles study of the electronic structure and dos spectrum of TlGaSe2

Ismayilova N., Jabarov S.

Optoelectronics and Advanced Materials, Rapid Communications, vol.11, no.5-6, pp.353-356, 2017 (SCI-Expanded, Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 11 Say: 5-6
  • Nəşr tarixi: 2017
  • jurnalın adı: Optoelectronics and Advanced Materials, Rapid Communications
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Səhifə sayı: pp.353-356
  • Açar sözlər: DOS, Electronic structure, TlGaSe2
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Yox

Qısa məlumat

The electronic band structure, density of states (DOS) of TlGaSe2 are calculated by the using Quantum Wise Atomistix Tool Kit program on the basis of density functional theory. The calculated band structure shows direct and indirect band gap of 0.87 and 0.99 eV. Top of valence band located at the Г point, bottom of conduction band located along the Г-Y line. From the DOS analysis, have been established that top of valence band mainly originated from 6p state electrons of Se atoms. Bottom of conduction band originated from 4s state of Ga atoms.