Abstract
This work presents the influence of external pressure (in the range of 0 to 20 GPa) on the optoelectronic and thermoelectric response of magnesium-based perovskites oxide (MgHfO
3
) in the cubic phase. The calculations have been performed by using Perdew–Burke–Ernzerhof (PBEsol) generalized gradient approximations functional within density functional theory calculation. Our results show a striking transition of intrinsic indirect bandgap at high symmetry point
Г
–
M
to direct bandgap at
Г
–
Г
point at a pressure of 20 GPa. The subsequent optical and thermoelectric parameters have been modified with pressure. To examine the influence of pressure on the optical properties, we performed a comprehensive analysis of the optical characteristics of MgHfO
3
. Calculations for thermoelectric properties have been performed using semi-classical Boltzmann transport theory in the BoltzTrap code. The investigations of thermoelectric properties cover the pressure dependence of electrical and thermal conductivities, Seebeck coefficient, and power factor. Our results show that MgHfO
3
demonstrates large absorption of light in the ultraviolet region and high thermal efficiency, providing a new pathway for experimentalists for energy renewable device fabrication.