Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon – A first-principles investigation

• γ-arsenene nanoribbon (γ-AsNR) possesses energy band gap of 1.127 eV. • γ-AsNR is used as base material to adsorb methylcyclohexane and methyl methacrylate molecules. • The changes in I-V characteristics is observed in γ-AsNR molecular device due methylcyclohexane and methyl methacrylate adsorption. • γ-AsNR can be used to detect methylcyclohexane and methyl methacrylate vapours emitted from footwear industries. In the recent decade, elemental low-dimensional materials are focussed among researchers. In the current work, we used zigzag γ-arsenene nanoribbon (γ-AsNR) as a chemical sensor. Initially, γ-AsNR geometrical stability is established by formation energy. The band structure calculation reveals a bandgap of 1.127 eV. Besides, methylcyclohexane and methyl methacrylate are allowed to get adsorbed on γ-AsNR. The scope of adsorption energy (−0.019 eV to −0.738 eV) shows that methylcyclohexane and methyl methacrylate are physisorbed on γ-AsNR. Also, the changes in the electronic properties of γ-AsNR are observed by the results obtained based on electron density difference, charge transfer, band structure, and PDOS spectrum. Furthermore, the I-V characteristics show the disparity in the current owing to the adsorption of methylcyclohexane and methyl methacrylate. The findings support that γ-AsNR can be deployed for the detection of methylcyclohexane and methyl methacrylate emitted from the rubber footwear industries.