Doped-SiCNT as a promising sensor for detection of CS2 molecule

Abstract

ABSTRACTIn order to explore the novel sensors for detection of carbon disulfide (CS2) molecule, the electronic sensitivity of Pd or Ni–SiCNT to CS2 molecule is investigated using density functional theory and dispersion-corrected density functional theory methods. The adsorption energy, charge transfer, density of states and molecular frontier orbital of all systems are also analyzed. The adsorption energy values reveal that PdSi or NiSi–SiCNT weakly adsorbed the CS2 molecule and their electronic properties do not change by adsorbing a gas molecule. While replacing C atom with Ni and Pd atoms can enhance the adsorption energy. Moreover, it is found that the electronic properties of PdC or NiC–SiCNT are changed upon exposure to the CS2 molecule. And NiC–SiCNT has more sensitivity to CS2 when compared to other considered nanotubes. Therefore, NiC–SiCNT is more suitable for detection and CS2 adsorption than other investigated nanotubes. NBO analysis reveals that electrons transfer from the CS2 molecule to the nanotube. 13C and 29Si chemical shielding tensors are computed using the gauge-independent atomic orbital method. Nuclear magnetic resonance calculations reveal that the isotropy parameters at the sites of Si nuclei which are directly bonded to the impurity atoms undergo significant changes.