Interaction properties of benzyl chloride and chlorobenzene on violet phosphorene sheets – A first-principles perception

Abstract

In the present model, we aim to sense the availability of organic compounds, benzyl chloride and chlorobenzene with the help of violet phosphorene (VP). In order to enunciate the utilization of VP as a chief component in detecting the aforementioned volatile organic compounds, ATK-VNL package is applied to scrutinize the geometric and electronic attributes of VP. The electronic properties like band structure, electron density and projected density of states (DOS) spectrum are estimated for pristine and organic compounds surface assimilated VP. Initially, the stability of VP is affirmed with the aid of formation energy and the work is carried out. In addition, the surface assimilating parameters like average energy gap variation, Bader charge transfer, and adsorption energy are computed to validate our proposed work. As a whole, this work ensures the employment of VP as a base component to detect the availability of volatile organic compounds benzyl chloride and chlorobenzene.