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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 …