Abstract Gas-sensing properties of nitrogenated holey graphene (C2N), graphdiyne (GDY) and their van der Waals heterostructure (C2N…GDY) have been studied towards particular volatile organic compounds (VOCs) by means of spin-polarized, dispersion-corrected DFT calculations. We find that VOCs such as acetone, ethanol, propanal, and toluene interact weakly with the GDY monolayer; however, the bindings are significantly enhanced with the C2N monolayer and the hybrid C2N…GDY heterostructure in AB stacking. Electron localization function (ELF) analysis shows that all VOCs are van der Waals bound (physical binding) to the 2D materials, which result in significant changes of the charge density of C2N and GDY monolayers and the C2N…GDY heterostructure. These changes alter the electronic properties of C2N and GDY, and the C2N…GDY heterostructure, upon VOC adsorption, which are investigated by density-of-states plots. We further apply thermodynamic analysis to study the sensing characteristics of VOCs under varied conditions of pressure and temperature. Our findings clearly indicate that the C2N…GDY heterostructure is a promising material for sensing of certain VOCs.

中文翻译：

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二维氮化多孔石墨烯、石墨炔及其异质结构上挥发性有机化合物的传感

摘要 氮化多孔石墨烯 (C2N)、石墨炔 (GDY) 及其范德华异质结构 (C2N…GDY) 的气敏特性已通过自旋极化、色散校正 DFT 对特定的挥发性有机化合物 (VOC) 进行了研究计算。我们发现丙酮、乙醇、丙醛和甲苯等 VOC 与 GDY 单层的相互作用较弱；然而，AB 堆叠中的 C2N 单层和混合 C2N…GDY 异质结构显着增强了结合。电子定位函数 (ELF) 分析表明，所有 VOC 都是范德华绑定（物理绑定）到 2D 材料，这导致 C2N 和 GDY 单层以及 C2N…GDY 异质结构的电荷密度发生显着变化。这些变化改变了 C2N 和 GDY 的电子特性，以及 C2N…GDY 异质结构，VOC 吸附，通过状态密度图进行研究。我们进一步应用热力学分析来研究 VOC 在不同压力和温度条件下的传感特性。我们的研究结果清楚地表明，C2N…GDY 异质结构是一种很有前途的材料，可用于感测某些 VOC。