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

In 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 Pd-Si or Ni-Si-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 Pd-C or Ni-C-SiCNT are changed upon exposure to the CS2 molecule. And Ni-C-SiCNT has more sensitivity to CS2 when compared to other considered nanotubes. Therefore, Ni-C-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. C-13 and Si-29 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.