Exploring the Physical and Optoelectronic Properties of Co 2 ZrZ Compounds: Insights from Computational Analysis and Thermoelectric Characterization

Abstract The current study examines the physical properties of Co 2 ZrZ compounds (Z= Pb, Bi and As) using the Wien2k calculation code. The Anisimov and Gunnarsson approach is used to calculate the Hubbard parameters for Cobalt (Co) and Zirconium (Zr). The results indicate that Co 2 ZrBi and Co 2 ZrAs have metallic characteristic, however Co 2 ZrPb displays semi-metallic behaviour. The energy gap calculations provide values of 0.328 eV (GGA) and 1.102 eV (mBJ-GGA) in the G-X-direction. The valence bands of Co 2 ZrBi and Co 2 ZrAs are primarily influenced by the Co-D-eg and Co-D-t 2 g states in both spin channels. Infrared transitions with energy levels below 0.56 eV indicate a decrease in the ability of electrons to move, which is compensated by an increase in ultraviolet absorption. The Co 2 ZrZ compounds have potential for space solar energy applications as they possess the ability to absorb UV light and improve conductivity. The effective ultraviolet (UV) absorption of Co 2 ZrPb has the potential to be advantageous for satellites and space missions. Within the high-energy range, the refractive index decreases to a value below one, which signifies "Super-luminescence". Additionally, plasmatic oscillations have a further impact on optics. The thermoelectric investigation of Co 2 ZrPb using BoltzTraP code reveals a predominance of P-type charge carriers, suggesting a high level of electrical conductivity and a low resistance. The ZT values of Co 2 ZrPb oscillate between 0.99 (at 50 K) and 0.84 (at 1500 K), which are close to unity, this indicates that Co 2 ZrPb is appropriate for thermoelectric applications.