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N. A. ISMAYILOVA1,* , S. H. JABAROV1,2
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..
DOS, Electronic structure, TlGaSe2.
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
Optoelectronics and Advanced Materials - Rapid Communications
(2022): 0.5 - 2022 Journal Citation Reports (Clarivate Analytics, 2023)
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