石墨烯
单层
异质结
吸附
分解
材料科学
纳米技术
化学物理
化学
光电子学
物理化学
有机化学
作者
Xiaobo Yuan,Yongliang Yong,Qihua Hou,Song Hu,Ruilin Gao,Yanmin Kuang
标识
DOI:10.1016/j.apsusc.2023.157090
摘要
We investigated systematically adsorption behaviors, electronic and gas-sensing properties of SF6 decomposed gases, i.e., H2S, SO2, HF, SOF2 and SO2F2, on the C3N4 monolayers and heterojunctions via first-principles methods. The pure C3N4 monolayer was predicted to be reusable gas sensors for H2S detection with high sensitivity at room temperature in a dry environment. We further found two stable configurations of the C3N4/graphene heterojunctions, (simply as R-C3N4/graphene and T-C3N4/graphene). Their stabilities were confirmed by lattice mismatch, binding energy and MD simulations, and both of them can be distinguished via their different optical properties. Finally, we found that the T-C3N4/graphene heterojunction has little sensitivity to SF6 decomposed species, which indicates that the T-C3N4/graphene heterojunction is unaccommodated for SF6 decomposed gas sensor, however, the R-C3N4/graphene heterojunction could be viewed as a promising gas sensor towards H2S, SOF2, and SO2F2, whether the humidity exists or not.
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