LAUSR

Abstract Electronic, optical and thermoelectric characteristics of SrZrO3 is done by using FP-LAPW in the frame work of DFT. The band structure plot reveals indirect (Γ-M) energy gap for 0 GPa and 10 GPa. However, at 30 GPa, it becomes direct (Γ-Γ) band gap. The contribution of atoms in a material is determined from total and partial density of states. The optical properties including the refractive index, real and imaginary part of dielectric function, extinction coefficient, absorption and reflectivity are discussed under different pressures. Highest absorption peaks originated due to electron hoppings from O-2p orbitals to Zr-4d levels. For thermoelectric properties, electrical conductivity, seebeck coefficient and thermal conductivity are investigated with respect to temperature. The seebeck coefficient and electrical conductivity increases by increasing the pressure up to 40 GPa and the maximum value of ZT is 0.73. Calculated results revealed that SrZrO3 is a promising candidate for optoelectronic and thermoelectric devices.