ABSTRACT This article deals with the sensing properties of pristine phosphorene and those modified with boron, nitrogen, and arsenic toward sulfur trioxide (SO3) using density functional theory (DFT). The periodic calculations revealed a planar parallel configuration for the analyte. Among others, the arsenic-doped nanosensor showed the lowest adsorption energy (–3.04 kcal/mol) for the adsorbate at hand. The gas response correlated with the electrophilicity of the sensor at rest. Overall, the pristine phosphorene sensor provided the highest sensitivity (up to 64.9) and selectivity (16.9 with respect to nitrogen), followed by the arsenic-doped phosphorene layer, which was predicted to provide high sensitivity with respect to work function (13.4%) while exhibiting quick reusability (∼170 ns) at room temperature. The sensitivity to SO3 was dropped remarkably on a bilayer system in both cases, however. The results of this study would help design more efficient sensors of acidic gases. GRAPHICAL ABSTRACT

中文翻译：

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用硼、氮和砷替代掺杂黑磷烯以检测三氧化硫：理论视角

摘要 本文使用密度泛函理论 (DFT) 处理原始磷烯和那些用硼、氮和砷修饰的磷烯对三氧化硫 (SO3) 的传感特性。周期性计算揭示了分析物的平面平行结构。其中，掺砷纳米传感器对手头的吸附物显示出最低的吸附能（–3.04 kcal/mol）。气体响应与传感器静止时的亲电性相关。总体而言，原始磷烯传感器提供最高的灵敏度（高达 64.9）和选择性（相对于氮为 16.9），其次是掺砷磷烯层，预计其在功函数方面提供高灵敏度 (13.4%)同时在室温下表现出快速的可重用性（~170 ns）。然而，在这两种情况下，双层系统对 SO3 的敏感性显着下降。这项研究的结果将有助于设计更有效的酸性气体传感器。图形概要