Detecting Common Explosive Molecules Using a Wavy Monolayer Arsenene: A Density Functional Theory Study

Abstract

AbstractA wavy arsenene endowed with a thickness of single atom was adopted to detect various common explosive molecules by density functional theory (DFT) calculations. As expected, the monolayer arsenene has a remarkable distinguishing function to these explosives due to their unique electron mediation mechanisms via van der Waals heterogeneous adsorption behavior, in terms of the variation of work function. More importantly, a novel sensitive indicator S was put forward, being helpful to sense the explosives. This finding may not only broaden the development of electronic explosion‐proof sensitive device, but also enrich basic theoretical insights.