Theoretical Analysis of Structural, Electronic, and Optical Properties of CdXAs2 (X = Ge and Sn) Compounds

Abstract

A first-principles investigation has been conducted to explore the structural, electronic, optical properties of chalcopyrite CdXAs₂ (X = Ge, Sn) using density functional theory (DFT). The calculations were performed within the full-potential linearized augmented plane wave (FP-LAPW) method, employing both WC-GGA and mBJ-GGA approximations for the exchange-correlation potential. The study thoroughly examines the impact of cation substitution (Ge or Sn) on various fundamental properties, including lattice parameters, electronic band structure and optical characteristics. The influence of structural modifications on the energy band gap has been analyzed in detail, along with the evaluation of key optical parameters such as the dielectric function, refractive index, and absorption coefficient, which are crucial for determining the potential of these compounds in optoelectronic applications. The results demonstrate strong agreement with previously reported theoretical and experimental data. This study underscores the significance of CdXAs₂ materials in advanced nanotechnology and electronics, paving the way for further investigations into structural modifications and elemental substitutions to enhance their functional properties.