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

Abstract

We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS 2 which is prepared by mixing MoS 2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS 2 . Surface morphology of MoS 2 /HDT structure is changed upon conjugation of HDT on MoS 2 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 MoS 2 is promising strategy for obtaining solution processable MoS 2 .