First principle study of structural, electronic, optical, and transport properties of ternary compounds NaGaX2 (X = S, Se, and Te) in tetragonal chalcopyrite phase

Abstract

Eemploying the all electron full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method based on density functional theory (DFT) structural, electronic, optical, and transport properties of compounds NaGaX2 (X = S, Se, and Te) in tetragonal phase have been investigated at ground state. The exchange-correlation effects have been included using the Wu Cohen (WC) generalized gradient approximation (GGA) and modified Becke–Johnson (mBJ) exchange potentials. Enthalpy of formation values ensure that crystal structures are stable in tetragonal chalcopyrite phase. Total and partial density of states, and band structures have been plotted to calculate electronic properties which exhibits direct band gap for all compounds. The electronic band gap of NaGaS2 (2.1 eV) is found to be higher than the electronic band gaps of NaGaSe2 (1.7 eV) and NaGaTe2 (1.2 eV) compounds. Using real and imaginary parts of the dielectric function, optical properties such as refractive index (n), extinction coefficient (k), reflectivity (R), absorption coefficient (α), and energy loss spectrum (L) were determined. Transport properties like Seebeck coefficient, thermal and electrical conductivities, figure of merit, and power factors have also been reported by combining the results from DFT and Boltzmann transport theory. The high absorption peaks in visible and ultraviolet regions of the energy spectrum and direct band gaps of these compounds ensure that three compounds are promising materials for photovoltaic applications.