First-principle study of electronic, optical and transport properties for (Zn/Cd)Sc2Se4 spinel chalcogenides

The spinel chalcogenides Zn/CdSc2Se4 are evaluated by first-principle approach to compute optoelectronic and transport characteristics. The formation energy computations favour their thermodynamic stability. The direct bandgaps 1.0 and 0.80 eV are evaluated of the most versatile modified Becke and Johnson potential. The optical spectra have been analysed in terms dielectric constants. The absorption region expands from visible to ultraviolet, which is suitable for optoelectronics. The bandgap-dependent transport characteristics are addressed by classical theory of Boltzmann using BoltzTraP code, and a high figure of merit was noted. Finally, electron density measures the polar covalent bond in Sc-Se and Zn/Cd-Se.

Automated summary

The spinel chalcogenides Zn/CdSc2Se4 were evaluated for their optoelectronic and transport characteristics using first-principle approach, and were found to have good potential for optoelectronic applications.