Adsorption attributes of β-phosphoborophane nanosheets towards some vapors emitted from cosmetics—a first-principles study

Abstract

Context

Recently, new two-dimensional (2D) materials have emerged and are used for various engineering applications. One such new 2D material is beta (β-)phosphoborophane. Initially, we ensured the structural and dynamic stability of β-phosphoborophane. The semiconducting behavior of β-phosphoborophane with an energy band of 1.252 eV reveals that it is a suitable material for chemical nanosensors. We used β-phosphoborophane as adsorbing material for some of the molecules emitted from cosmetics such as hydroxycitronellal and alpha isomethyl ionone. The adsorption of target molecules changes the energy band gap of β-phosphoborophane, inferred based on the results of band structure and projected density of states. Furthermore, the changes in the electronic properties of β-phosphoborophane upon adsorption of target molecules are observed with regard to charge transfer and electron density difference results. The chemo-resistive nature of β-phosphoborophane is revealed from the relative energy gap changes owing to hydroxycitronellal and alpha isomethyl ionone adsorption.

Methods

The structural stability, dynamical firmness, electronic properties, and interaction behavior of hydroxycitronellal and alpha isomethyl ionone on β-phosphoborophane are explored within the framework of the DFT method. The hybrid GGA/B3LYP functional is used for optimizing the base material β-phosphoborophane. All the calculation in the research study is carried out by the QuantumATK simulation package. The result of the proposed work supports that β-phosphoborophane can be a suitable sensing material for hydroxycitronellal and alpha isomethyl ionone, which are found in cosmetics.