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Diverse Transport Behaviors in Cyclo[18]carbon-based Molecular Devices.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-02-24 , DOI: 10.1021/acs.jpclett.0c00357 Lishu Zhang 1, 2 , Hui Li 1 , Yuan Ping Feng 2 , Lei Shen 3
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-02-24 , DOI: 10.1021/acs.jpclett.0c00357 Lishu Zhang 1, 2 , Hui Li 1 , Yuan Ping Feng 2 , Lei Shen 3
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Scientists have been trying to synthesize ring-shaped pure carbon molecules for half centenaries. Breakthrough was made recently, and cyclo[18]carbon (C18) was produced successfully by bonding an 18-atom-ring of carbon [Science (2019) 365, 1299]. Due to its potential application in molecular devices, it is natural and timely to study the transport behaviors of C18. Here we report the electron transport properties of C18-ring connected to various electrodes, including 1D carbon chain, 2D graphene and 3D silver electrodes, using density-functional theory combined with the nonequilibrium Green's function technique. Diverse transport behaviors are found for the C18 molecular devices, including Ohmic characteristic, quasi Schottky feature, and current limiting function. The origin and mechanism of unique nonlinear I-V characteristics are investigated by the transmission pathway, transmission spectra, density of states and molecular frontier orbital theory. This study provides a theoretical guide for exploring the next-generation molecular devices based on this new comer in the family of carbon allotropes.
中文翻译：
环[18]碳基分子器件中的多种传输行为。
科学家们一直在尝试合成半个世纪的环状纯碳分子。最近取得了突破，并通过键合碳的18个原子环成功生产了环[18]碳（C18）[Science（2019）365，1299]。由于其在分子装置中的潜在应用，研究C18的运输行为是自然而及时的。在这里，我们使用密度泛函理论与非平衡格林函数技术相结合，报告了连接到包括一维碳链，二维石墨烯和3D银电极在内的各种电极的C18环的电子传输性质。对于C18分子器件，发现了多种传输行为，包括欧姆特性，准肖特基特性和限流功能。通过传输途径，传输光谱，态密度和分子前沿轨道理论研究了独特的非线性IV特性的起源和机理。这项研究为探索基于碳同素异形体家族的新成员的下一代分子装置提供了理论指导。
更新日期：2020-03-20
中文翻译：
环[18]碳基分子器件中的多种传输行为。
科学家们一直在尝试合成半个世纪的环状纯碳分子。最近取得了突破，并通过键合碳的18个原子环成功生产了环[18]碳（C18）[Science（2019）365，1299]。由于其在分子装置中的潜在应用，研究C18的运输行为是自然而及时的。在这里，我们使用密度泛函理论与非平衡格林函数技术相结合，报告了连接到包括一维碳链，二维石墨烯和3D银电极在内的各种电极的C18环的电子传输性质。对于C18分子器件，发现了多种传输行为，包括欧姆特性，准肖特基特性和限流功能。通过传输途径，传输光谱，态密度和分子前沿轨道理论研究了独特的非线性IV特性的起源和机理。这项研究为探索基于碳同素异形体家族的新成员的下一代分子装置提供了理论指导。
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