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

N. A. ISMAYILOVA1,* , S. H. JABAROV1,2

Affiliation

  1. Institute of Physics, Academy of Sciences of Azerbaijan, Baku, AZ-1141, Azerbaijan
  2. Azerbaijan Technical University, Baku, AZ-1073, Azerbaijan

Abstract

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..

Keywords

DOS, Electronic structure, TlGaSe2.

Citation

N. A. ISMAYILOVA, S. H. JABAROV, First-principles study of the electronic structure and DOS spectrum of TlGaSe2, Optoelectronics and Advanced Materials - Rapid Communications, 11, 5-6, May-June 2017, pp.353-356 (2017).

Submitted at: April 27, 2016

Accepted at: June 7, 2017