Insight of Electronic and Thermoelectric Properties of CdSiAs2 Ternary Chalcopyrite from First Principles Calculations

Electronic and thermoelectric properties of ternary chalcopyrite type CdSiAs2 were studied using the first principles density functional calculations performed in the full potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. The thermoelectric properties are calculated by solving the Boltzmann transport equation within the constant relaxation time approximation. The calculated band gap using the Tran-Blaha modified Becke- Johnson potential (TB-mBJ) of CdSiAs2 compound is in good agreement with the available experimental data. Thermoelectric properties like thermopower, electrical conductivity scaled by relaxation time and electronic thermal conductivity scaled by relaxation time are calculated as a function of temperature.