Systematic study of the elastic, optoelectronic, and thermoelectric behavior of MRh2O4 (M = Zn, Cd) based on first principles calculations

In the present study, we performed first principles total energy calculations to explore the electronic, elastic, optical, and thermoelectric behavior of MRh2O4(M = Zn, Cd) spinel oxides. We employed Perdew Burke-Ernzerhof-sol as well as the modified Becke and Johnson potential to compute the elastic, opto-electronic, and thermoelectric behavior of MRh2O4(M = Zn, Cd). The optical behavior was investigated by calculating the complex dielectric constant, refractive index, optical reflectivity, absorption coefficient, and optical conductivity. All of the optical parameters indicated a shift to lower energies as the atomic size increased from Zn to Cd, thereby suggesting potential applications of the spinel oxides in optoelectronic device. Moreover, the thermoelectric properties of MRh2O4(M = Zn, Cd) spinel oxides were computed in terms of the electrical conductivity (sigma), Seebeck coefficient (S), thermal conductivity (k), and power factor (sigma S-2) using the BoltzTraP code.