Abstract Structural modifications of phosphorene-based devices have been an intriguing theme in recent literature on the physics and chemistry of solids. This paper has dealt with the detection capabilities of two different black phosphorene sensors, including the pristine and Sc-doped (SP) for the detection of the harmful hydrogen sulfide (H2S) molecules using periodic density functional theory (DFT) calculations. The H2S molecule was stabilized with an interestingly symmetrical configuration over the SP surface in which the S atom preferred the top site adsorption on the Sc center. The thermodynamically viable formation of the Sc-embedded phosphorene layer is highly important as it leads to an increase in the stabilization of the H2S molecule (−13.18 kcal/mol). The obtained data confirmed that the pristine phosphorene could be converted into a highly sensitive (31.9) detector of hydrogen sulfide (16 times more sensitive) upon Sc doping, with an optimal regeneration time of 4.7 ms at room temperature. The modified reusable sensor also presented much (22 times) higher work function sensitivity. Further discussion of the sensors ensued for the rest and operating conditions based on the corresponding density of states, electronic properties, as well as frontier molecular orbitals.

中文翻译：

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钪掺杂黑色磷烯以提高对硫化氢的敏感性：定期 DFT 计算

摘要 磷烯基器件的结构改性一直是最近有关固体物理和化学的文献中的一个有趣主题。本文讨论了两种不同的黑色磷烯传感器的检测能力，包括原始和 Sc 掺杂 (SP)，用于使用周期密度泛函理论 (DFT) 计算检测有害的硫化氢 (H2S) 分子。H2S 分子在 SP 表面上以有趣的对称构型稳定，其中 S 原子优先吸附在 Sc 中心的顶部位点。Sc 嵌入磷烯层的热力学可行形成非常重要，因为它会增加 H2S 分子的稳定性 (-13.18 kcal/mol)。获得的数据证实，在 Sc 掺杂后，原始磷烯可以转化为高灵敏度 (31.9) 的硫化氢检测器（灵敏度高 16 倍），室温下最佳再生时间为 4.7 ms。改进后的可重复使用传感器还具有更高（22 倍）的功函数灵敏度。随后根据相应的状态密度、电子特性以及前沿分子轨道，进一步讨论了传感器的其余和操作条件。