The design, electronic and gas-sensing properties of the CN/CN heterostructures with and without the adsorption of HS, SO, HF, SOF, and SOF were systematically investigated by using DFT calculations. All SF decomposition gases can physically adsorb on both sides of the CN/CN heterostructure with significant adsorption strength and charge transfer. Although the adsorption of these gases, in general, hardly affects the electronic properties, but can remarkably tune the work function (Φ) of the heterostructure. The CN/CN heterostructure as Φ-type gas sensors has an ultra-high sensitivity for SF decomposed gases (at least over 71.2 %), especially for the CN side (at least over 568.7 %), and has relatively low recovery times for HF, HS, SOF, and SOF gases at 300 K, indicating the reusability of the heterostructure at room temperature, but much more favorable at 350∼400 K for SO gas. Further, the heterostructure as adsorbents for the capture and scavenging of SF decomposition gases has high adsorption capacity and strength. Therefore, our findings reveal that the CN/CN heterostructure is a promising candidate as Φ-type gas sensors with high sensitivity and reusability for the detection of SF decomposition gases, while as an optimal scavenger for removing these toxic gases.

中文翻译：

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CN/C3N2异质结构的设计及其作为SF6分解气体气体传感器和清除剂的潜力


通过使用DFT计算，系统地研究了吸附和不吸附H2S、SO、HF、SOF和SOF的CN/CN异质结构的设计、电子和气敏性能。所有SF分解气体均可物理吸附在CN/CN异质结构的两侧，具有显着的吸附强度和电荷转移。虽然这些气体的吸附一般来说几乎不影响电子特性，但可以显着调节异质结构的功函数（Φ）。 CN/CN异质结构作为Φ型气体传感器，对SF分解气体具有超高灵敏度（至少超过71.2%），特别是CN侧（至少超过568.7%），并且对HF具有相对较短的恢复时间、HS、SOF和SOF气体在300 K下，表明异质结构在室温下的可重复使用性，但在350∼400 K下对于SO气体更有利。此外，异质结构作为用于捕获和清除SF分解气体的吸附剂具有高吸附容量和强度。因此，我们的研究结果表明，CN/CN 异质结构是一种很有前景的候选 Φ 型气体传感器，具有高灵敏度和可重复使用性，可用于检测 SF 分解气体，同时作为去除这些有毒气体的最佳清除剂。