Adsorption of Phosphine on a BN Nanosurface

Abstract

<em>Electrical sensitivity of a Boron Nitride Nano Sheet (BNNS) to phosphine (PH₃) molecule is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. The adsorption energy (E_ad) of phosphine on the surface of the pristine Nanosheet is about -678.96×10¹⁹eV. Pristine BNNS is a suitable adsorbent for phosphine and can be used in separation processes or adsorption of phosphine toxic gas from environmental systems. Consequently, BNNS is doped by Al atom and results show that the adsorption energy range is about - 28882.18×10¹⁹ to -52097.61×10¹⁹eV which means an increase in adsorption energy. Moreover, the HOMO/LUMO energy gap (E_g) reduces significantly. This reduction shows that the doped BNNS in the presence of phosphine is a suitable semiconductor and generates an electrical signal. Therefore, it can be used potentially as phosphine toxic gas detection sensors in environmental systems.</em>