Different atmospheric gas molecules (e.g., N2, O2, CO2, H2O, CO, NO, NO2, NH3, and SO2) are absorbed on the pristine hexagonal boron arsenide (BAs) through density functional theory calculations. For each gas molecules, various adsorption positions were considered. The most stable adsorption depended on position, adsorption energy, charge transfer, and work function. SO2 gas molecules had the best adsorption energy, the shortest distance for BAs surface in the atmospheric gas molecule, and a certain amount of charge transfer. The calculation of work function was important for exploring the possibilities of adjusting the electronic and optical properties. Our results presented BAs materials can be the potential gas sensor of SO2 with high sensitivity and selectivity.

中文翻译：

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BA 在检测 SO2 气体分子的气体传感器中的潜在应用：DFT 研究。

通过密度泛函理论计算，不同的大气气体分子（例如N2、O2、CO2、H2O、CO、NO、NO2、NH3和SO2）被吸收在原始六方砷化硼（BA）上。对于每种气体分子，考虑了不同的吸附位置。最稳定的吸附取决于位置、吸附能、电荷转移和功函数。SO2气体分子在大气气体分子中具有最好的吸附能，与BAs表面的距离最短，并有一定的电荷转移量。功函数的计算对于探索调整电子和光学特性的可能性非常重要。我们的研究结果表明，BAs 材料可以成为具有高灵敏度和选择性的潜在 SO2 气体传感器。