Abstract In this study, the adsorption characteristics of various gas molecules (CO, CO2, HCN, NH3, NO2, O3 and SO2) on Hittorf's violet phosphorene have been investigated based on first-principles calculations. All gases under consideration could be adsorbed via mixed of between physisorption and chemisorption, which makes it suitable for reversible sensors. The adsorption of NO2, O3 and SO2 causes stronger charge transfer and significance change of electronic properties that are essential for sensing components. The mechanism involves the generation of new states near the Fermi level by target gases. Molecular dynamics simulations for 10 ps at 300 K and 500 K indicate the adsorption-desorption cycles of SO2 could be achieved by temperature management, which is essential for reversible gas sensor. Reversible sensing of O3 needs lower temperatures, while the sensing stability of NO2 is maintained at high temperatures. In addition, oxygen should be removed sufficiently before detection, and water molecules have no significant effect on detection of gaseous pollutants by violet phosphorene. Our results illustrate that monolayer pristine Hittorf's violet phosphorene is potential for NO2, O3 and SO2 sensing applications, which could provide theoretical basis for further researches.

中文翻译：

---

Hittorf 的紫磷烯作为 NO2、O3 和 SO2 传感器的有希望的候选者：第一性原理研究

摘要 本研究基于第一性原理计算研究了各种气体分子（CO、CO2、HCN、NH3、NO2、O3和SO2）对Hittorf紫磷烯的吸附特性。所有考虑中的气体都可以通过物理吸附和化学吸附之间的混合进行吸附，这使其适用于可逆传感器。NO2、O3 和 SO2 的吸附导致更强的电荷转移和对传感元件必不可少的电子特性的显着变化。该机制涉及目标气体在费米能级附近产生新状态。300 K 和 500 K 下 10 ps 的分子动力学模拟表明 SO2 的吸附-解吸循环可以通过温度管理来实现，这对于可逆气体传感器至关重要。O3 的可逆传感需要较低的温度，而 NO2 的传感稳定性在高温下保持不变。此外，检测前应充分去除氧气，水分子对紫磷烯检测气态污染物无明显影响。我们的研究结果表明，单层原始 Hittorf 紫磷烯具有用于 NO2、O3 和 SO2 传感应用的潜力，可为进一步研究提供理论基础。