Ab-initio investigations of structural, optoelectronic and thermoelectric properties of AIn₂Se₄ (A = Zn, Cd) spinels

Current investigations are based on ab-initio total energy calculations to study structural, optoelectronic and thermo-electric aspects of AIn 2 Se 4 (A = Zn, Cd) spinels. Perdew–Burke–Ernzerhof-sol technique along with the modified Becke and Johnson exchange potential are exploited to determine the structural, optoelectronic and thermoelectric characteristic of AIn 2 Se 4 (A = Zn, Cd). Enthalpy of formation is employed to investigate the structural stability of understudy compounds. Electronic band structures of the compounds reveal that they possess direct bandgap as top and bottom of valence and conduction bands are located at the Γ-point. Optical characteristics are deduced from complex dielectric constant and refractive index. The deduced optical parameters reveal a shift towards lower energies because of atomic radii increase from Zn to Cd and yields potential of these study compounds in the optoelectronic industry. Finally, thermoelectric aspects of the studied compounds are expressed via Wiedemann-Franz constant, See-beck coefficient and power factor and these thermoelectric parameters deliver necessary information for thermoelectric device fabrication.