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Strain-engineered black arsenene as a promising gas sensor for detecting SO2 among SF6 decompositions

机译：应变工程的黑色砷作为一种有希望的气体传感器，用于检测SO2在SF6分解中

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摘要

The adsorption and gas sensing properties of black arsenene (B-As) regarding sulfur hexafluoride (SF6) and its six decompositions (SOF2, SO2F2, SO2, H2S, HF, and CF4) are investigated using density functional theory combined with the nonequilibrium Green's function. The sensitivity of B-As is evaluated by considering the most stable adsorption configuration, adsorption energy, work function, recovery time, local density of states, and charge transfer between the gas molecules and B-As. It is demonstrated that B-As is more sensitive to the SO2 molecule than to the other decompositions. Additionally, the adsorption strength can be manipulated by controlling the external electric field (E-field). The application of tensile biaxial strain results in more isotropic electrical conductance of B-As, and it can also effectively enhance the response toward SO2. For example, under a 1% equibiaxial tensile strain, a 132% response can be obtained along the zigzag direction. This work suggests the promising prospects of B-As-based gas sensors for detecting SO2 among SF6 decompositions.
机译：利用密度泛函理论结合非平衡格林函数研究了黑砷烯（B-As）对六氟化硫（SF6）及其六种分解产物（SOF2、SO2F2、SO2、H2S、HF和CF4）的吸附和气敏特性。通过考虑最稳定的吸附构型、吸附能、功函数、恢复时间、局域态密度以及气体分子与B-As之间的电荷转移，评估B-As的灵敏度。结果表明，B-As对SO2分子比其他分解更敏感。此外，吸附强度可以通过控制外部电场（电场）来控制。拉伸双轴应变的应用使得B-As的导电性更加各向同性，并且可以有效地增强对SO2的响应。例如，在1%的等双轴拉伸应变下，沿之字形方向可获得132%的响应。这项工作表明，基于B-As的气体传感器在检测SF6分解过程中的SO2方面具有广阔的前景。

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