On the structural, electronic, optical and thermoelectric properties of CdIn2Se4 ordered-vacancy compound

In this paper, we report results of the structural, electronic, optical and thermoelectric properties of CdIn2Se4 compound. These properties are investigated using first-principles calculations based on the full-potential linearized plane-wave (FP-LAPW) technique within the framework of density functional theory (DFT) and semiclassical Boltzmann transport theory. During the structural optimization, the electron exchange-correlation potentials are described through Wu-Cohen (WC) functional, while the Tran-Blaha modified Becke-Johnson exchange potential is employed when calculating the electronic and related properties to obtain more accurate band gap. Electronic band structures reveal that the CdIn2Se4 compound is a direct gap Gamma - Gamma semiconductor, with a band gap of 1.834 eV. Results of the compound optical properties suggest this material as promising absorber to work under ultraviolet radiation. Finally, the thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and dimensionless figure of merit are calculated and analyzed in details. With a proper hole doping level, the CdIn2Se4 compound can a promising candidate for thermoelectric applications with figure of merit close to unity.