Strain dependent physical properties of the lead-free perovoskite ZnZrO3 for energy device applications

Abstract

Using first principle calculations, we investigated the effects of strain (tensile and compressive) on optoelectronics and thermoelectric properties of ZnZrO₃. The unstrained ZnZrO₃ reveals an indirect band gap of 1.41 eV. The applied strain significantly tunes the band gap of ZnZrO₃. Interestingly, the applied strain (−7%) alters the indirect band gap nature ZnZrO₃ to the direct one, which could be quite remarkable for solar cell industry. Moreover, the sharp absorption peaks confirms the direct transition of electrons from valence to conduction band in the visible region and ultra-violet region. Furthermore, the ZnZrO₃ exhibits an appropriate band-edge alignment with the redox potential of water. Additionally, the applied strain enhances the zT of ZnZrO₃ from 3.54 to 3.78. Thus, based on our findings strain dependent ZnZrO₃ could open the routes to further investigation for optoelectronics, thermoelectric and photo-catalytic devices.