Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study

Abstract

Ternary chalcogenides with direct band gaps are remarkable for being used in many optoelectronic applications. We investigated for structural, electronic, optical, and transport characteristics of new Ba2CdCh3 (Ch = S, Se, Te) semiconductors using the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The band structures of these compounds confirm a direct type of band gap. The phonon dispersion plots along with the predicted negative formation energies suggest these compounds to be thermodynamically stable. Additionally, important optical characteristics were computed and thoroughly explained. The different ELF spectra were calculated in which strong peak correlate precisely with plasma resonance. Moreover, we also explored the thermodynamic characteristics of the ternary systems by employing the quasi‐harmonic Debye model. These compounds were also suitable for thermoelectric applications based on the detailed discussion of the computed significant thermoelectric properties. In general, the advancement of various and promising semiconducting devices and their applications will be supported by the present study.