Novel arsenborane as a sensing material for dichlorofluoromethane and dichlorodifluoromethane vapours – A first-principles study

Abstract

Presently, two-dimensional (2D) materials are cutting-edge research to detect air pollutants in the environment. In this research study, we used arsenborane as a sensing element towards halomethanes viz. dichlorofluoromethane (Freon 21) and dichlorodifluoromethane (Freon 12). At first, the structural firmness of bare arsenborane is confirmed based on formation energy, phonon band spectrum, and ab initio molecular dynamics simulation. Also, the electronic property of bare stable arsenborane is investigated by plotting bands and projected-density-of-states (PDOS) maps. The energy gap of arsenborane is computed to be 0.927 eV which confirms semiconductor nature. Significantly, the interaction behaviour of Freon 21 and Freon 12 on arsenborane is studied with the influence of relative band gap changes, Mulliken-charge analysis, and adsorption energy. In the present work, the calculated value of adsorption energy is observed in the scope of −0.083 eV to −0.618 eV (physisorption regime). Thus, based on the outcome we suggest that the new 2D material arsenborane is a good base material to detect Freon 21 and Freon 12 vapours in the air environment.