Molecular adsorption of chloromethane and vinyl chloride on square lattice net phosphorene – A first-principles study

Abstract

The advancement of two-dimensional (2D) materials after the discovery of graphene leads to the path of various 2D materials. One such 2D material is square lattice (sql) net phosphorene. Initially, the structural and dynamic stability of sql phosphorene is confirmed with regard to the formation energy and phonon-band-spectrum. The electronic properties of sql phosphorene are explored using band structure and projected density of states spectrum. Besides, the calculated band gap value of sql phosphorene is 3.174 eV which shows the semiconducting nature of the material. Owing to the structural firmness and semiconducting nature of sql phosphorene material, it is used as a sensing element for chloromethane and vinyl chloride molecules. Evidently, the adsorption of chloromethane and vinyl chloride on sql phosphorene leads to modulating the energy band gap, electron difference density, and charge transfer, which infers changes in the electronic properties of sql phosphorene. The adsorption energy range is recorded to be −0.152 eV to −0.608 eV which confirms that the chloromethane and vinyl chloride are physisorbed on sql phosphorene. The findings ensure that sql phosphorene is a proper sensing element for the detection of chloromethane and vinyl chloride molecules.