Using first-principles calculations, we report structural and electronic properties of CO, NO${}_2$ and NO molecular adsorption on $\beta$-In${}_2$Se${}_3$ in comparison to a previous study on $\alpha$-phase. Analysis and comparison of adsorption energies and extent of charge transfer indicates $\beta$-In${}_2$Se${}_3$ to be selective in detecting gas molecules. We found NO molecules acting as charge donor whereas CO and NO${}_2$ molecules as charge acceptors, respectively, experiencing physisorption in all cases. Owing to enhanced adsorption, faster desorption and improved selectivity of the gas molecules discussed in detail, we conclude $\beta$-In${}_2$Se${}_3$ to be a superior gas sensing material ideal for chemoresistive-type gas sensing applications.

使用第一性原理计算，我们报告了 CO、NO 的结构和电子特性${}_2$ 和 NO 分子吸附 $\beta$-在${}_2$硒${}_3$ 与之前的研究相比 $\alpha$-阶段。吸附能和电荷转移程度的分析比较表明$\beta$-在${}_2$硒${}_3$选择性地检测气体分子。我们发现 NO 分子充当电荷供体，而 CO 和 NO${}_2$分子分别作为电荷受体，在所有情况下都经历物理吸附。由于详细讨论的气体分子的吸附增强、解吸更快和选择性提高，我们得出结论$\beta$-在${}_2$硒${}_3$ 成为理想的化学电阻型气敏应用的优良气敏材料。