The Al, Ga and Sc dopants effect on the adsorption performance of B12N12 nanocluster toward pnictogen hydrides

Abstract

A systematic exploration using DFT calculations was carried out to investigate the interaction between pnictogen hydrides (NH3, PH3, and AsH3) with pristine and doped B12N12 clusters. Although these pollutants have no great tendency to interact with pristine cluster, they influentially adsorb onto Al-, Ga- and Sc-doped clusters. The results demonstrate that the HOMO-LUMO energy gap increases upon pnictogen hydrides adsorption onto the doped clusters, which can produce electrical signal. Since boron nitride based gas sensors have been experimentally developed recently, we hope that the outcomes could offer constructive insights for designing promising BN-based gas sensors.