Abstract
To determine the electrical sensitivity of BC3 nanosheets to isoniazid (IS), DFT simulations were performed. IS molecules were found to have a clear affinity for pure BC3. The adsorption energy of the most stable structure is approximately −22.12 kcal/mol. Reducing the gap between the HOMO and LUMO levels of BC3 nanosheets significantly (from 1.45 to 0.72 V) enhances IS adsorption and consequently improves the electrical conductivity. This finding positions BC3 as a viable choice for applications like IS detection and electronic sensors. Moreover, the adsorption of IS has altered the work function of BC3, suggesting its potential as a function-based sensor capable of detecting IS through significant shifts in field electron emission current levels. BC3 also offers the advantage of rapid IS desorption, with a recovery time of approximately 6.18 ms.
Published Version
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