Thermoelectric and optoelectronic features of C- and N- doped CsZnBr3 halide perovskite for use in spin filter and energy efficient devices

Abstract

Present study reports mainly thermoelectric and optical properties followed by its structural, electronic, magnetic properties of CsZnBr₃ halide perovskite using full potential linearized augmented plane wave method in the framework of density functional theory. Further we analyzed the impact of C and N on CsZnBr₃ for their electronic structure, magnetic nature, thermoelectric, and optical properties. CsZnBr₃ under optimum conditions exhibits a non-magnetic phase, which interestingly upon doping of C and N, turns out to be ferromagnetic with magnetic moments of 3.0 and 2.0 μ_B for CsZnBr₂C and CsZnBr₂C, respectively. Furthermore, Semiconducting CsZnBr₃ exhibits spin filter semiconductor nature with energy band gaps of 1.38↑ and 3.26↓ eV for CsZnBr₂C and 2.72↑ and 1.67↓ eV for CsZnBr₂N. These doped materials can be used in spintronics as spin-filter devices for lower power consumption leading to more energy-efficient electronics. The thermoelectric parameters as Seebeck coefficient, power factor, thermal conductivity and figure of merit are estimated using BoltzTrap code. The figure of merit value found enhanced from 0.88 to 1.06 with one orientation of spins for CsZnBr₂C at high temperature, which suggests its potential use in thermoelectric applications. In optical reference photon energy can be absorbed in UV-region.