2021   03   az   p.41-48 S.N. Mustafaeva, S.S. Huseynova,
Influence of point defects in the properties of two-dimensional (2D) crystals GaX (X=S, Se) type and calculation of energy parameters by density functional theory		  pdf 

ABSTRACT

Calculation of the GaS (36, 48 atoms) and GaSe (48 atoms) point defect supercells like as GaX layered structure-compounds were performed by the method of density functional theory (DFT). The calculated lattice parameters for these supercells accept to the experimental values. Band structure, density of states, and distance between atoms for vacancy supercells with both Ga and S vacancies were calculated within the local density approximation (LDA) and generalized gradient approximation (GGA). The values of the bandgap (∆E_g) calculated by LDA for both without vacancy and single vacancy supercells are less than the experimental values for GaS and GaSe. In order to correction this inconsistency, the gradient correction method (GGA-PEA approximation) was used to correct the value of ∆Eg to the experimental value. The calculation of the energy parameters of supercells were used not only the electron density, also its derivatives or additions (corrections) to the correlation-exchange function. In the vacancy GaS supercell the state of local magnetization was calculated by the density functional method with allowance for spin polarization.

Keywords: GaS(Se), density functional theory, DFT-calculations, superlattices, specific defects, lattice and energetic parameters, magnetic moment
PACS: 61.72.Ji, 07.05.Tp, 74.62Dh

DOI:-

Received: 17.08.2021

AUTHORS & AFFILIATIONS

Institute of Physics of Azerbaijan National Academy of Sciences, 131 H. Javid ave, Baku, AZ-1143, Azerbaijan
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