Abstract
The substitution of Ge with Si in the ZnGeAs₂ chalcopyrite semiconductor and its impact on structural, electronic, optical, and thermoelectric properties have been systematically studied using density functional theory. This study demonstrates the tunability of material properties through alloying, revealing novel insights into the ZnGe₁₋ₓSiₓAs₂ (x = 0–1) system. The exchange-correlation energy was evaluated using the local density, generalized gradient, and modified Becke-Johnson schemes, ensuring accurate predictions. The calculated structural parameters and band gap energies for ZnGeAs₂ and ZnSiAs₂ exhibit excellent agreement with experimental data, validating the reliability of our approach.Both ZnGeAs₂ and ZnSiAs₂ exhibit semiconductor characteristics with a direct band gap at the Γ point, making them promising for optoelectronic applications. The alloys show anisotropic optical behavior, with ZnGe₀.₂₅Si₀.₇₅As₂ demonstrating the highest refractive index and energy loss, making it a strong candidate for UV-shielding and optoelectronic devices. Thermoelectric analysis identifies ZnGe₀.₇₅Si₀.₂₅As₂ as the optimal composition, achieving a maximum Seebeck coefficient of 228.26 μV/K at 800 K. Moreover, by tuning the carrier concentration to n = 4.87 × 101⁸ cm⁻³, the Seebeck coefficient can be significantly enhanced to 449.44 μV/K. These findings highlight the potential of Si substitution to enhance material performance and provide a roadmap for tailoring the structural, optical, and thermoelectric properties of chalcopyrite semiconductors.
Published Version
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