Structural, Opto-Electronic and Transport Properties of Zintl Compound YbZn2Y2 (Y=P, As, Sb, Bi)
Abstract
Structural, opto-electronic and thermoelectric properties of YbZn2Y2 (Y=P, As, Sb, Bi) compounds were determined by employing full-potential linearized augmented plane wave plus local orbitals method (FPLAPW+lo). The modified Becke-Johnson exchange (mBJ) potential was adopted for the investigation of the band structures and the density of states. Through the mBJ technique, the compounds show metallic or semi metallic and semiconductor nature. In total density of states (TDOS), the major participation is due to Yb-d and Yb-f states. Optical properties were determined in terms of real and imaginary parts of dielectric function, refractive index, reflectivity, absorption coefficient, dielectric function and optical conductivity. It is evident that YbZn2P2 compound shows highest value of figure of merit (ZT). The results indicate that these materials with strong thermoelectric capabilities are the most promising candidates for the potentially effective optical and thermoelectric innovations.