Quantum Mechanical Investigation of the Structural Stability, pressure-induced Thermoelectric response, Electronic and optical behavior of SrZrO3 under Extreme Conditions

Abstract

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 10GPa, 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 40GPa. The structural stability and sustained thermoelectric behavior at higher pressure declares SZO as ideal candidate for energy applications at extreme conditions.