Disentangling Morphology and Conductance in Amorphous Graphene

IF 4.6 2区 化学 Q2 CHEMISTRY, PHYSICAL The Journal of Physical Chemistry Letters Pub Date : 2025-04-29 DOI:10.1021/acs.jpclett.5c00458
Nicolas Gastellu, Ata Madanchi, Lena Simine
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Abstract

Amorphous graphene or amorphous monolayer carbon (AMC) is a family of carbon films that exhibit a surprising sensitivity of electronic conductance to morphology. We combine deep learning-enhanced simulation techniques with percolation theory to analyze three morphologically distinct mesoscale AMCs. Our approach avoids the pitfalls of applying periodic boundary conditions to these fundamentally aperiodic systems or equating crystalline inclusions with conducting sites. We reproduce the previously reported dependence of charge conductance on morphology and explore the limitations of partial morphology descriptors in witnessing conductance properties. Finally, we perform crystallinity analysis of conductance networks along the electronic energy spectrum and show that they metamorphose from being localized on crystallites at band edges to localized on defects around the Fermi energy opening the possibility of control through gate voltage.

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非晶石墨烯的解缠形态和电导率
非晶石墨烯或非晶单层碳(AMC)是一类碳薄膜,其电子电导对形态表现出惊人的敏感性。我们将深度学习增强模拟技术与渗流理论相结合,分析了三种形态不同的中尺度amc。我们的方法避免了将周期性边界条件应用于这些基本非周期系统或将晶体内含物与导电位点等同的陷阱。我们重现了先前报道的电荷电导率对形态的依赖,并探索了部分形态描述符在见证电导率特性方面的局限性。最后,我们沿着电子能谱进行了电导网络的结晶性分析,并表明它们从定位在带边缘的晶体上转变为定位在费米能量周围的缺陷上,从而打开了通过栅极电压控制的可能性。
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来源期刊
The Journal of Physical Chemistry Letters
The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
9.60
自引率
7.00%
发文量
1519
审稿时长
1.6 months
期刊介绍: The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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