A notable surge in research interest directed towards the exploration and development of two-dimensional materials, specifically in the realm of advancing nano-devices, with a special focus on applications in gas detection, has been observed. Among these materials, the spotlight has fallen on a newly synthesized single-layered Dirac Semimetal, known as BeN₄, which holds great promise as a potential candidate for an efficient gas sensor. The current investigation uses first-principles calculations to examine the H₂S detection capability of pristine and point-defect-tempted BeN₄ single-layers. The H₂S molecule has been observed to be weakly adsorbed on pure BeN₄ through weak van der Waals interaction exhibiting very low adsorption energy of −0.0726 eV and insignificant charge transport. The impact of the Be vacancy point defect in BeN₄ was the surge in H₂S adsorption energy to −0.582 eV, manifested by enhanced charge transmission (0.02 e) from the H₂S molecule to the BeN₄ with Be defects. The reasonable physical steadiness and modest recovery time (6 ms) at ambient conditions indicate the possibility of Be point-defected BeN₄ being a contender as a sensor material for designing and developing a robust H₂S gas sensor. In addition, the sensor exhibited a selective response towards the H₂S gas molecules. Our findings will provide a reference line for the fabrication of innovative H₂S detectors, showcasing the practical implications of the observed enhancements in H₂S adsorption energy and charge transmission in Be point-defected BeN₄ structures.

中文翻译：

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Be 空位对 2D BeN4 单层增强 H2S 传感的影响：第一性原理模拟预测

人们观察到，针对二维材料的探索和开发的研究兴趣显着激增，特别是在先进纳米器件领域，特别关注气体检测中的应用。在这些材料中，人们最关注的是一种新合成的单层狄拉克半金属，称为 BeN ₄，它作为高效气体传感器的潜在候选材料具有巨大的前景。当前的研究使用第一原理计算来检查原始和点缺陷诱惑的 BeN ₄单层的H ₂ S 检测能力。已观察到H ₂ S分子通过弱范德华相互作用弱吸附在纯BeN _{4上，表现出-0.0726 eV的极低吸附能和不显着的电荷传输。 BeN 4}中Be空位缺陷的影响是H ₂ S吸附能激增至-0.582 eV，表现为从H ₂ S分子到具有Be缺陷的BeN ₄的电荷传输增强(0.02 e) 。环境条件下合理的物理稳定性和适度的恢复时间（6 ms）表明Be点缺陷BeN _{4有可能成为设计和开发坚固的H 2} S气体传感器的传感器材料的竞争者。此外，该传感器对H ₂ S气体分子表现出选择性响应。我们的研究结果将为创新型 H ₂ S 探测器的制造提供参考，展示在 Be 点缺陷 BeN ₄结构中观察到的 H ₂ S 吸附能和电荷传输增强的实际意义。