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- Title
Calculation of defect formation energy of point defects in CdGa<sub>2</sub>Se<sub>4</sub>.
- Authors
Ibragimov, G. B.; Mustafabeyli, A. Sh.; Abiyev, A. S.
- Abstract
The presented main studies of point defects in CdGa2Se4 chalcopyrite are considered to quantify the formation energies of three possible models of Cd, Ga and Se vacancy defects using various local density approximation (LDA) and general gradient approximation (GGA) approximations. Using supercells with 56 atoms, interatomic distances were calculated both for an ideal cell and a supercell containing vacancies. It was found that interatomic distance does not change only in a supercell containing Ga vacancy. Investigation shows that the Ga vacancy has a high defect formation energy (DFE) among other intrinsic vacancies and is therefore unstable. We found that for all vacancies, − 2 charge states are favorable.
- Subjects
POINT defects; INTERATOMIC distances; CHALCOPYRITE; ATOMS; DENSITY of states
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, Vol 38, Issue 9, p1
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979224501352