Optoelectronic, thermoelectric, and EFG of atomic nuclei of trityl-functionalized fullerene C60 using GGA and mBJ approximations

Gharieh Safa R. K., Rahnamaye Aliabad H., Baghani H. R., ÖZDEMİR E. G., Asadpour Arzefooni A., Zeinab Sadati S.

Physica B: Condensed Matter, cilt.704, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 704
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.physb.2025.417053
  • Dergi Adı: Physica B: Condensed Matter
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Band gap, C60 fullerene, Density functional theory, Functionalization, Trityl group
  • Gazi Üniversitesi Adresli: Evet

Özet

Fullerene C60 with high electron mobility, light absorption, and electron-accepting capability is used in the new industries and its functionalization help to improve the optoelectronic and thermoelectric of C60. In this study, we have calculated the structural, optoelectronic, and thermoelectric properties of trityl-functionalized C60 (C81H19N complex ≡ C60- C2H4N- (C6H5)3C−) using the first-principles calculations. The exchange-correlation energies are calculated by the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson (mBJ) potential. The results show that C81H19N has an indirect bandgap of 1.17 and 1.32 eV by GGA and mBJ approximations, respectively. The optical band gap decreases with functionalizing the C60 and a redshift is observed in the absorption spectra. It is found that N atoms play a key role in the physical properties of the C81H19N. The calculated plasmon energy and negative dielectric function values in some optical areas show that it can be used in optical devices. In comparison with GGA, obtained results by mBJ are the more accurate. The semi-classical Boltzmann transport theory is used to study the thermoelectric properties of C81H19N. The calculated figure of merit ZT show that it also suitable for using in the renewable energy sources with high efficiency. Obtained results by the Electric Field Gradients (EFGs) show that the nature of charge density around C changes from a prolate to an oblate shape.