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.

摘要

为了评估 BC ₃纳米片对 megazol的电响应，根据密度泛函理论 (DFT) 进行了计算。原始 BC ₃被确定具有显着的趋向于 megazol 分子。对于最稳定的配置，吸附能约为 -20.7 kcal/mol。Megazol 吸附使 HOMO（最高占据分子轨道）-LUMO（最低未占据分子轨道）BC ₃纳米片的间隙显着减小（从 1.45 到 0.75 V），从而提高电导率，这意味着 BC ₃可以是甲基唑检测和电子传感器应用的正确选择。此外，甲基唑吸附影响了 BC ₃的功函数，这显着改变了场电子发射电流的水平，表明它可以作为基于功能的传感器检测 megazol。此外，BC ₃还具有约 7.72 ms的短恢复时间的优点， 用于 megazol 解吸。