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

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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Abstract

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.