Effective detecting toxic gases and the clean energy hydrogen is urgently necessary in industrial production and our daily life. Here, the sensing properties of Au-adsorbed/doped black phosphorene monolayer towards six different gases (CO, H, HS, NO, NO, and SO) are theoretically investigated through density functional theory in combination with the non-equilibrium Green’s function approach. The calculated adsorption energy, the charge transfer, the electron localization function, the band structure, and the density of states reveal that the Au-adsorbed/doped black phosphorene exhibits sensitive chemisorption to NO gases, and, surprisingly, the Au-doped black phosphorene exhibits sensitive physisorption towards H molecules. The calculated recovery time and current–voltage curves show that the Au-adsorbed/doped black phosphorene device acts as an ultra-sensitive (71%–100% sensitivity) remover of NO molecules, and, importantly, the Au-doped black phosphorene sensor achieves a highly sensitive (85% sensitivity), selective, and reusable (0.01 ns recovery time) detection of H at room temperature. Our results provide a theoretical basis for the potential applications of the Au-adsorbed/doped black phosphorene in gas-sensing, especially in the desirable NO remover and H sensor.

中文翻译：

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Au 修饰的黑磷烯：氮氧化物去除剂和氢传感器

有效检测有毒气体和清洁能源氢气是工业生产和日常生活中迫切需要的。在这里，通过密度泛函理论结合非平衡格林函数方法，从理论上研究了金吸附/掺杂的黑色磷烯单层对六种不同气体（CO、H、H2S、NO、NO和SO）的传感特性。计算的吸附能、电荷转移、电子局域函数、能带结构和态密度表明，Au 吸附/掺杂的黑色磷烯对 NO 气体表现出敏感的化学吸附，并且令人惊讶的是，Au 掺杂的黑色磷烯对 H 分子表现出敏感的物理吸附作用。计算的恢复时间和电流-电压曲线表明，Au 吸附/掺杂黑磷烯器件可作为超灵敏（71%–100% 灵敏度）NO 分子去除剂，而且重要的是，Au 掺杂黑磷烯传感器在室温下实现了高灵敏度（85% 灵敏度）、选择性和可重复使用（0.01 ns 恢复时间）的 H 检测。我们的研究结果为金吸附/掺杂黑磷烯在气敏领域的潜在应用，特别是在理想的NO去除剂和H传感器中的潜在应用提供了理论基础。