Optoelectronic and thermoelectric properties of Sb2S3 under hydrostatic pressure for energy conversion

This study reports the optoelectronic and thermoelectric properties of antimony trisulfide (Sb2S3) under a hydrostatic pressure up to 20.4 GPa. The were computed based on full-potential linearized augmented plane wave using generalized gradient approximation by Perdew, Burke, Ernzerhof as exchange-correlation potentials. It was shown that increasing from 0.00 GPa decreases calculated bandgap 1.44 0.84 eV. There discontinuity in range 4.82–6.3 due isostructural electronic phase transition. applied increases inner electrical polarization. At high pressure, energy negative value ε1 becomes large, itself always remains negative. We observed absorption Sb2S3 also with plasmon shifts energy. static dielectric constant refractive index. found Seebeck coefficients increase temperature decrease pressure. bipolar effect occurs at low doping levels optical obtained show it is suitable for clean conversion applications.