Optoelectronic and transport properties of Zintl phase KBa2Cd2Sb3 compound

The electronic structure, optical response and transport properties of KBa2Cd2Sb3 compound were calculated using the state-of-the-art all electron full potential linear augmented plane wave (FPLAPW) method. The calculated band structure and density of states exhibit an energy gap of about 0.71 eV. Close agreement was found among the optimized atomic positions, calculated bond lengths, bond angles and the experimental data. The bonding nature of KBa2Cd2Sb3 was investigated using the calculated charge density contour plot. Additionally the complex dielectric function, refractive index, absorption coefficient, reflectivity and energy loss function were calculated and discussed in detail. The investigated optical parameters show high effectiveness for improvement of optoelectronic devices. The calculated uniaxial anisotropy value (0.01327) confirm there existence a considerable anisotropy among the spectral components of dielectric function and its derivatives. The investigation of electrical and thermal conductivities, Seebeck coefficient, power factor and figure of merit (ZT = 1) have confirmed that this material is a robust for thermoelectric applications. (C) 2014 Elsevier B.V. All rights reserved.