Opto-electronic and thermoelectric properties of MgInX (X = S, Se) spinels via ab-initio calculations.

The structural behavior of MgInX (X = S, Se) has been elaborated by FP-LAPW + lo method as included in the Wien2k code. The stability of the phase has been confirmed by negative formation energy (-1.24 eV for MgInS and -0.78 eV for MgInSe). The band gap dependent opto-electronic and thermoelectric properties are realized by modified Becke-Johnson exchange potential. The electronic band gap tuned from ultraviolet to visible (3.1 eV and 1.9 eV) by replacing the S with Se that motivated the studied spinels for photovoltaic and solar applications. Moreover, the attenuation of light, dispersion, transparency, reflection and energy loss when light scattered from material are discussed as function of energy. The thermal conductivity to electrical conductivity ratio, potential gradient and thermal efficiency in the range 0.78-0.80 are elaborated. The comparative study of opto-electronic and thermoelectric properties for energy harvesting increases the potential for optoelectronic than thermoelectric applications.