First principle study of structural, electronic, optical, and transport properties of ternary compounds NaGaX{sub 2} (X = S, Se, and Te) in tetragonal chalcopyrite phase
- Bahauddin Zakariya University, Materials Simulation Research Laboratory (MSRL), Department of Physics (Pakistan)
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 NaGaX{sub 2} (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 NaGaS{sub 2} (2.1 eV) is found to be higher than the electronic band gaps of NaGaSe{sub 2} (1.7 eV) and NaGaTe{sub 2} (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.
- OSTI ID:
- 22950074
- Journal Information:
- Optical and Quantum Electronics, Vol. 51, Issue 11; Other Information: Copyright (c) 2019 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 0306-8919
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab Initio Theoretical Prediction of Structural, Electronic, and Magnetic Properties in the 3d (Mn)-Doped Zinc-Blende MgSe: A DFT-mBJ Approach
Investigation of optoelectronic properties of cubic perovskite LaGaO{sub 3}
Related Subjects
GENERAL PHYSICS
ABSORPTION
CHALCOPYRITE
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DIELECTRIC MATERIALS
ELECTRIC CONDUCTIVITY
ENERGY SPECTRA
ENERGY-LOSS SPECTROSCOPY
FORMATION HEAT
GROUND STATES
PHASE STABILITY
REFLECTIVITY
REFRACTIVE INDEX
SOLAR CELLS
TRANSPORT THEORY
WAVE PROPAGATION