纳米带对CO， F2和NO2的吸附：光电性能和传感应用

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-02-22 DOI:10.1016/j.chemphys.2025.112668

Nguyen Thanh Tung , Tran Cong Phong , Hoang Van Ngoc

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引用次数: 0

摘要

利用密度泛函理论系统地研究了原始stanene纳米带的结构和光电性能及其对CO、F2和NO2气体分子的吸附改性。原始snnr被确定为半导体，其固有带隙约为0.308 eV。值得注意的是，F2和NO2的吸附诱导了半导体到金属的转变，而co吸附的SnNRs保留了半导体行为，带隙为0.288 eV。磁性分析表明，在气体吸附过程中，原始snnr从非磁性基态转变为磁性基态，F2和NO2的磁矩分别为2.624 μB和1.099 μB。通过详细研究多轨道杂化、电荷密度重分布和光学性质，包括介电函数、吸收系数和态的接合密度，阐明了潜在的吸附机制。这些发现强调了snnr在纳米级光电应用以及作为CO、F2和NO2气体传感器方面的潜力。

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Adsorption of CO, F2, and NO2 on stanene nanoribbons: Optoelectronic properties and sensing applications

The structural and optoelectronic properties of pristine stanene nanoribbons and their modifications upon adsorption of CO, F₂, and NO₂ gas molecules were systematically investigated using density functional theory. Pristine SnNRs were identified as semiconductors with an intrinsic band gap of approximately 0.308 eV. Notably, the adsorption of F₂ and NO₂ induced a semiconductor-to-metal transition, whereas CO-adsorbed SnNRs retained semiconducting behavior with a band gap of 0.288 eV. Magnetic analysis revealed a transition from a nonmagnetic ground state in pristine SnNRs to a magnetic state upon gas adsorption, with magnetic moments of 2.624 μ_B, and 1.099 μ_B for F₂ and NO₂, respectively. The underlying adsorption mechanisms were elucidated through detailed investigations of multi-orbital hybridization, charge density redistribution, and optical properties, including the dielectric function, absorption coefficient, and joint density of states. These findings underscore the potential of SnNRs for nanoscale optoelectronic applications and as gas sensors for CO, F₂, and NO₂.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.