Optoelectronic and thermoelectric behavior of XIn2Te4 (X = Mg, Zn and Cd) for energy harvesting application; DFT approach

Abstract

The electronic, optical and thermoelectric properties of XIn2Te4 (X = Mg, Zn, Cd) spinels for energy harvesting device applications are discussed by simulation based wien2k code. The structural and thermodynamic stabilities of the cubic phase have been confirmed by negative enthalpy of formation. The band gap (1.51-1.20 eV) decreases with the increase in lattice constant as the cation change from Mg to Cd. Therefore, the optical properties are tunable and discussed in terms of the computed dielectric constant, refraction, optical conductivity and loss factor. The maximum absorption in the visible region suggests the studied spinels appropriate for solar cells and optoelectronic devices. The thermoelectric analysis reveals that the larger values of electrical conductivity, Seebeck coefficient and power factor improve the figure of merit.