h-BN monolayer as a novel 2D nanomaterial has raised great attention for sensing application in recent years. In this work, we using DFT method investigate the Pd-doping behavior on the pristine h-BN monolayer as well as related adsorption and sensing performance upon three SF₆ decomposed species to explore its sensing potential. Our results indicate that n-typing doping is identified after Pd atom is doped on the h-BN monolayer, forming a novel chemical bond of Pd–N with length of 2.16 Å. The adsorption performance of Pd–BN monolayer upon SF₆ decomposed species is in order as SOF₂ > SO₂ > SO₂F₂, with E_ad of 0.94, 0.83 and 0.48 eV, respectively. After gas adsorption, the bandgap of Pd–BN monolayer is remarkably changed, making it possible for use of a resistance-type gas sensor. The sensitivity is obtained as − 41.04%, − 108.14% and 2.55% for SO₂, SOF₂ and SO₂F₂ systems, respectively, which implies the superior sensing behavior upon SOF₂ at room temperature. Our work is meaningful to propose a novel sensing nanomaterial for detection of SF₆ decomposed species, bridging the distance to evaluate the operation status of SF₆ insulation devices.

中文翻译：

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掺杂P的h -BN单层：有望用于SF 6绝缘设备的气体清除剂

近年来，h -BN单层作为一种新型的2D纳米材料引起了人们的广泛关注。在这项工作中，我们使用DFT方法研究了在原始h -BN单层上的Pd掺杂行为以及对三种SF ₆分解物种的相关吸附和传感性能，以探索其传感潜力。我们的结果表明，将Pd原子掺杂到h -BN单层上后，可以识别出n型掺杂，从而形成了长度为2.16Å的Pd–N新型化学键。Pd-BN单层对SF ₆分解物的吸附性能为SOF ₂  > SO ₂  > SO ₂ F ₂，其中E_ad分别为0.94、0.83和0.48 eV。气体吸附后，Pd-BN单层的带隙显着变化，从而可以使用电阻型气体传感器。对于SO ₂，SOF ₂和SO ₂ F ₂系统，灵敏度分别为-41.04％，-108.14％和2.55％，这意味着在室温下对SOF ₂表现出优异的感测性能。我们的工作对于提出一种新颖的检测纳米材料以检测SF ₆分解物，桥接距离以评估SF ₆绝缘装置的运行状态具有重要意义。