准四方C60H6单层材料的力学、电子和接触性能

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-07-01 DOI:10.1016/j.ssc.2025.116067

Yongjian Wu, Jie Sun, Jiancai Leng

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引用次数: 0

摘要

采用加氢策略理论设计了一种稳定的单层准四方相富勒烯网络，命名为C60H6。声子色散中虚频率的缺失证实了声子色散的动态稳定性，分子动力学模拟表明在150k时没有键断裂。进一步计算表明，C60H6具有各向异性杨氏模量和泊松比，力学柔韧性不显著，可承受临界应变不大于7%。此外，C60H6是一种间接半导体，带隙为0.96 eV，带隙可以通过外加应变调制。此外，在C60H6/石墨烯异质结中发现了p型肖特基接触和零隧穿势垒。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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The mechanical, electronic and contact properties of quasi-tetragonal C60H6 monolayer

Hydrogenation strategy is used to theoretical design a stable monolayer form of quasi-tetragonal phase fullerene networks, named as C₆₀H₆. The absent of imaginary frequencies in phonon dispersion confirms its dynamic stable and the molecule dynamic simulation indicates no bonds are broken at 150 K. Further calculations show C₆₀H₆ performs anisotropic Young's modulus and Poisson's ratio with undistinguished mechanical flexibility, which can sustain the critical strains not larger than 7 %. Moreover, C₆₀H₆ is an indirect semiconductor with a band gap ∼0.96 eV and the band gap can be modulated by the applied strain. In addition, p-type Schottky contact and zero tunneling barriers are found in C₆₀H₆/graphene heterojunction.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.