Quantum chemical study on the adsorption of megazol drug on the pristine BC3 nanosheet

Abstract

ABSTRACT In order to assess the electrical response of the BC3 nanosheets to megazol, computations according to the density functional theory (DFT) have been done. Pristine BC3 is determined to have a notable trend towards the megazol molecules. For the most stable configuration, the adsorption energy is approximately −20.7 kcal/mol. Megazol adsorption makes a noticeable decrease in the gap of HOMO (highest occupied molecular orbital) -LUMO (lowest unoccupied molecular orbital) BC3 nanosheets (from 1.45 to 0.75 V), thereby enhancing the electrical conductivity, which means the BC3 can be a proper choice for megazol detection and electronic sensor applications. Additionally, megazol adsorption has affected the work function of BC3, which remarkably shifts the current of field electron emission from its level, suggesting it for detecting megazol as a function-based sensor. Also, BC3 has the benefit of a short recovery time of approximately 7.72 ms for megazol desorption.