The sensing performance of bilayer β12- and χ3-borophenes for NO molecules: A DFT-NEGF study

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-03-29 DOI:10.1016/j.susc.2025.122746

Wei Yang , Zhi Yang , Li-Chun Xu , Lin Xue , Ruiping Liu , Xuguang Liu

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Abstract

Since bilayer (BL) β₁₂- and χ₃-borophenes have different interlayer interactions and are more stable than the monolayer (ML) counterparts, in the present study we theoretically investigated the adsorption behaviors of NO molecules on the two BL structures, and the corresponding transport properties and sensing performance. Compared with ML β₁₂- or χ₃-borophene, for the monomolecular adsorption, NO molecule on BL β₁₂- or χ₃-borophene adopts different adsorption configuration and releases more heat energy. For the multimolecular adsorption, we found that these NO molecules tend to form molecular dimer (NO)₂ or molecular trimer (NO)₃ to enhance the stabilities of the adsorption configurations, while molecular tetramer (NO)₄ was found to be unstable. Furthermore, the obtained results indicate that the transport properties of BL β₁₂- or χ₃-borophene are sensitive to the adsorption of NO molecules. Although BL β₁₂- and χ₃-borophenes have different interlayer interactions, they have similar sensing performance and can be used to detect NO molecules. We hope that the present study could provide more insights into different BL borophenes and the sensing performance.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.