Pressure induced electronic, optical and thermoelectric properties of cubic SrZrO3: DFT investigation

FP-LAPW method is used to determine the electronic, optical, and thermoelectric characteristics of the SrZrO3. The band structure (BS) plot reveals indirect (Γ-M) energy gap for 0 GPa and 10 GPa. However, at 30 GPA, it converted to direct band gap. The total and partial density of states (PDOS) described the contribution of each atom in the material. The optical characteristics such as complex dielectric function, extinction and absorption coefficients, refractive index, and reflectivity are studied under pressure. The highest absorption peaks are originated due to the direct optical transition O-2p states to the Zr-4d orbitals. Moreover, thermoelectric properties are also investigated with respect to temperature. The Seebeck coefficient and electrical conductivity rises with the upsurge in pressure upto 40 GPa and highest value of ZT is 0.73. The simulated outcomes disclose that SrZrO3is a promising applicant for thermoelectric and optelctronic devices.