Probing cyanogen chloride gas molecules using blue phosphorene nanosheets based on adsorption properties: A first-principles study

Abstract

The interaction behavior and sensing ability of cyanogen chloride (CNCl) molecules on blue phosphorene nanosheet (βP-NS) were explored using first-principles calculation. The geometric stability of both pristine and Al incorporated βP-NS are established by the formation energy. The core stimulus of the current research is to probe hazardous CNCl gas molecules using βP-nanostructures rapidly. The interaction of various orientation sites of CNCl on βP-base material is investigated in association with the adsorption energy, average band gap changes, band gap, and Bader charge transfer. Furthermore, the exothermicity of adsorption energy is perceived upon the interaction of CNCl gas on βP-material, which varies from −0.151 to −0.653 eV. The findings of the proposed research recommend that the βP-NS can be employed for fast probing of CNCl toxic gas molecules and the sensing ability of CNCl improves with the substitution of Al in βP-nanosheets.