DFT calculations of pressure effects on structural stability, optoelectronic and thermoelectric properties of SrZrO3

Abstract

The mechanical stability, band gap enhancement, optical response and impact of pressure on thermoelectric figure of merit are considered vital parameters from thermoelectric device’s perspective based on SrZrO₃ (SZO). The knowledge of elastic constant expressed structural stability of SZO (cubic symmetry) even at elevated pressures. Cauchy’s pressure and Poisson’s ratios demonstrated brittle behavior of SZO till 10 GPa, and it transformed to ductile material for higher pressures. The topology of electronic band structure and its pressure effects are discussed with the help of density of states. Optical properties expressed significant shifting to higher energy values as a function of pressure. Seebeck coefficient and electrical conductivity showed an increasing trend with the application of external pressure, with no significant change in their graphical behavior from its ambient conditions. The lowest value of ZT is obtained at 40 GPa. The structural stability and sustained thermoelectric behavior at higher pressure declares SZO as ideal candidate for energy applications at extreme conditions.