Электронный каталог

Статья

Ibragimov, G.
Defect Formation Energy for Various Charge States of Point Defects in CdGa&sub(2)S&sub(4) / G.Ibragimov, A.Mustafabeyli, A.Abiyev // Indian Journal of Physics [Electronic resource]. – 2023. – Vol. 97, No. 12. – P. 3495-3500. – URL: https://doi.org/10.1007/s12648-023-02685-0. – Bibliogr.:34.

DFT studies of electronic structure optical properties and point defects of CdGa2S4 compound using various approaches including the local density approximation and generalized gradient approximation are investigated. The electronic structure calculations carried out using different combinations of exchange correlation functionals and approximations allowed us to determine the band gap according to experimental data without using any correction parameters that were used in various theoretical works. The electronic structure reveals that the top of the valence band and the bottom of the conduction band were localized at the symmetry point Г. This indicates that CdGa2S4 is a direct gap semiconductor. From calculations of the defect formation energy, a stable charge state for each vacancy was determined. Investigation shows that the Ga vacancy in all charge states has a shallow acceptor character. S vacancy in negative charge states has a shallow donor character and in positive charge states it has a shallow acceptor character.



ОИЯИ = ОИЯИ (JINR)2023
Спец.(статьи,препринты) = С 36 - Физика твердого тела$
Бюллетени = 14/024