A density functional study on the sensing behavior of copper doped BC3 nanosheet toward COS gas.

[Display omitted] • Cu-doped BC 3 nanosheet may be highly sensitive carbonyl sulfide gas sensor. • The carbonyl sulfide adsorption reduces the HOMO-LUMO energy gap of the Cu-doped BC 3 from 2.52 to 1.52 eV (∼-39.7%). • A short recovery time of 13.3 s is found for the carbonyl sulfide desorption. We explored the adsorption of carbonyl sulfide (COS) on a pristine and a Cu-doped graphene-like boron carbide nano-sheet (PBCNS and DBCNS) via density functional theory computations. When COS approached the BCNS, its adsorption released an energy of 6.8 to 7.5 kcal/mol, which demonstrates the weak nature of the adsorption. Furthermore, there was no appreciable alteration in the electronic characteristics of the nano-sheet. Cu-doping enhances the performance of the BCNS, improving it reactivity and sensitivity towards COS. The calculations demonstrated the adsorption of COS caused a reduction in the energy of the HOMO-LUMO gap of the DBCNS from 2.52 to 1.52 eV (∼-39.7%), suggesting a rise in the electrical conductance of the nano-sheet. Thus, DBCNS was capable of generating signals when the COS molecules approached, showing the promising nature of this nano-sheet as a sensor. The recovery time for DBCNS was 13.3 s , which was short. [ABSTRACT FROM AUTHOR]