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

Using density functional theory, we explore the pressure-induced transformation of LaScO 3 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 × 10 7 W/m·K 2 was observed at 4 GPa while the figure of merit attained a maximum value of 0.75 at 12 GPa. This study demonstrates that LaScO 3 under pressures exhibits remarkable thermoelectric properties making it a prime candidate for highly efficient energy conversion devices. • Structural, electronic, optical, and thermoelectric properties of LaScO 3 studied under 0–12 GPa pressure using DFT. • Bandgap shifts from indirect to direct and widens with increasing pressure. • Optical properties (refractive index, dielectric function, absorption, conductivity) show strong pressure dependence. • Thermoelectric performance analyzed using BoltzTraP across 300–1300 K. • Maximum power factor of 2.22 × 10 7 W/m·K 2 at 4 GPa and ZT of 0.75 at 12 GPa indicate excellent energy conversion potential.