Computational insights into the optoelectronic and thermoelectric properties of cubic LaScO3 under pressure-induced bandgap transition

Abstract

Using density functional theory, we explore the pressure-induced transformation of LaScO₃ perovskite highlighting its potential for optoelectronic and thermoelectric applications. Our calculations reveal a stable cubic structure that undergoes a widening and transition of bandgap from an indirect to a direct with increasing pressure. Optical properties like conductivity, refractive index, absorption and dielectric function are calculated at various pressures ranging from 0 GPa to 12 GPa with a step size of 4 GPa. Thermoelectric performance was assessed at 300–1300 K using BoltzTraP code. A peak power factor of 2.22 × 10⁷ W/m·K² was observed at 4 GPa while the figure of merit attained a maximum value of 0.75 at 12 GPa. This study demonstrates that LaScO₃ under pressures exhibits remarkable thermoelectric properties making it a prime candidate for highly efficient energy conversion devices.