Theoretical and experimental investigation of conjugation of 1,6-hexanedithiol on MoS2

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Gul A., Bacaksiz C., Unsal E., Akbali B., Tomak A., Zareie H., ...Daha Fazla

Materials Research Express, cilt.5, sa.3, 2018 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 5 Sayı: 3
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1088/2053-1591/aab4a6
  • Dergi Adı: Materials Research Express
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: conjugation of MoS2, first principles, HOMO-LUMO, Raman spectroscopy, TMDs, vibrational spectra
  • Hatay Mustafa Kemal Üniversitesi Adresli: Hayır

Özet

We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDT structure is changed upon conjugation of HDT on MoS2 and characterized by using Scanning Electron Microscope (SEM). Density Functional Theory (DFT) based calculations show that HOMO-LUMO band gap of HDT is altered after the conjugation and two-S binding (handle-like) configuration is energetically most favorable among three different structures. This study displays that the facile thiol functionalization process of MoS2 is promising strategy for obtaining solution processable MoS2.