Abstract

Abstract These days, researchers are digging deep into the Zintl family of chemicals to uncover its many useful physical characteristics. Using a first-principles approach, this study investigates novel Zintl family XZn2Si2 (X = Ca, Sr, Ba) compounds for their different properties. The structural and electrical properties are represented by PBE-GGA and TB-mBJ potentials, respectively. The equilibrium structural parameters, which change with ionic radii, are obtained by optimization. The computations of the elastic constants confirmed the mechanical stability of the compounds. Elastic moduli, melting temperature, hardness, Debye temperature and acoustic properties are widely described. The compounds’ elastic anisotropy also discussed and extensively. The three compounds’ metallic origin was disclosed by their band structures. Chemicals exhibiting a high degree of valence band p-d hybridization. The compounds exhibit a combination of ionic and covalent bonding. In order to study the interaction between light and matter, the optical reflectivity, optical conductivity, and absorption coefficient are computed. In contrast to other compounds, CaZn2Si2 exhibits n-type transport. Among the compounds, CaZn2Si2 has the best figure of merit and may find use in thermoelectric devices.

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