DFT analysis of the electronic, optical, phonon, elastic, and mechanical features of ternary Rb2XS3 (X = Si, Ge, Sn) chalcogenides

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UĞUR Ş., GÜLER M., ÖZDEMİR A., GÜLER E., UĞUR G.

Optical and Quantum Electronics, cilt.56, sa.7, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 56 Sayı: 7
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1007/s11082-024-07046-7
  • Dergi Adı: Optical and Quantum Electronics
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Chalcogen, Elastic, Electronic, Optical, Ternary
  • Gazi Üniversitesi Adresli: Evet

Özet

Density functional theory (DFT) calculations were executed for the titled features of hitherto unreported Rb2XS3 (X = Si, Ge, Sn) chalcogen compounds. All compounds were found to be in semiconducting character where they demonstrate high-k dielectric properties, high optical conductivity, high refractivity and reasonable absorbance. In addition, obtained phonon dispersion curves of all compounds with positive phonon frequencies stipulate the dynamical stability. Also, computed elastic stiffness constants prove mechanical stability and bilateral agreement between Pugh ratio analyses with Poisson ratio results confirms the ductile mechanical feature of all addressed compounds. Overall, with satisfactory optical, elastic and mechanical aspects, Rb2XS3 (X = Si, Ge, Sn) chalcogenides can be promising materials for recent optoelectronics and microelectronics with diverse applications.