Comprehensive DFT study of ZnGe1-xSixAs2 alloys: Insights into structural, electronic, optical, and thermoelectric properties

Bougaa S., Baaziz H., Ghellab T., Adalla S., Bouhdjer L., UĞUR Ş., ...Daha Fazla

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, cilt.188, 2025 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 188
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.mssp.2024.109185
  • Dergi Adı: MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, Metadex
  • Gazi Üniversitesi Adresli: Evet

Özet

The substitution of Ge with Si in the ZnGeAs2chalcopyrite 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 ZnGeAs2and ZnSiAs2exhibit excellent agreement with experimental data, validating the reliability of our approach. Both ZnGeAs2and ZnSiAs2exhibit semiconductor characteristics with a direct band gap at the Gamma 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 ZnGe0.75Si0.25As2as the optimal composition, achieving a maximum Seebeck coefficient of 228.26 mu V/K at 800 K. Moreover, by tuning the carrier concentration to n = 4.87 x 1018 cm-3 , the Seebeck coefficient can be significantly enhanced to 449.44 mu V/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.