发表机构
CIC nanoGUNE; Autonomous University of Yucatan; Faculty of Physics, University of Warsaw; Center for Terahertz Research and Applications - Centera 2, Centre for Advanced Materials and Technologies (CEZAMAT), Warsaw University of Technology; Simune Atomistics; Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST; Ikerbasque, Basque Foundation for Science（纳米技术联合创新中心; 尤卡坦自治大学; 华沙大学物理学院; 华沙理工大学先进材料与技术中心（CEZAMAT）太赫兹研究与应用程序中心; 西穆内原子学; 加泰罗尼亚纳米科学和纳米技术研究所; 伊克尔巴斯科，巴斯克科学基金会）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
构建146个碳纳米管结库，结合多尺度模拟与机器学习，揭示手性角与能隙分别主导透射和能隙，磁场强于温度影响，半导体结导电态透射可超金属结。
AI 中文摘要
碳纳米管（CNT）组装体中的电子输运受异质性的CNT-CNT结群体控制，然而大多数微观研究仅考虑少数代表性系统。在此，我们构建了一个包含146个单壁碳纳米管（SWCNT）-SWCNT结的库，涵盖广泛的结构和电子多样性，并使用自动化工作流程分析其磁输运性质，该工作流程结合了分子动力学、紧束缚理论、Peierls磁耦合和非平衡格林函数。所得的输运数据随后使用机器学习方法进行分析。两个互补的输运描述符揭示了不同的结构-输运层级关系。平均第一透射步长值主要由构成结的两根纳米管的平均手性角决定，而结的能隙则主要取决于组成CNT的金属性或半导体性。温度通常会抑制平均透射并减小提取的能隙，而垂直磁场对透射的影响远强于对能隙的影响。干涉驱动的输运特征即使在300 K下仍然可见。值得注意的是，半导体-半导体结保持最大的能隙，但一旦进入其导电状态，其透射可达到或超过金属结的水平。这些结果确立了统计上稳健的结级趋势，可为未来CNT组装的网络级模型提供参考。
英文摘要
Electronic transport in carbon nanotube (CNT) assemblies is controlled by a heterogeneous population of CNT--CNT junctions, yet most microscopic studies consider only a few representative systems. Here, we construct a library of 146 single-walled carbon nanotube (SWCNT)--SWCNT junctions spanning broad structural and electronic diversity and analyse their magnetotransport using an automated workflow combining molecular dynamics, tight-binding theory, Peierls magnetic coupling, and non-equilibrium Green's functions.The resulting transport data are subsequently analysed using machine-learning methods. Two complementary transport descriptors reveal distinct structure--transport hierarchies. The averaged first transmission-step value is governed primarily by the mean chiral angle of the two nanotubes forming a junction, whereas the energy gap of the junction depends predominantly on the metallic or semiconducting character of the constituent CNTs. Temperature generally suppresses the averaged transmission while reducing the extracted gap, whereas a perpendicular magnetic field affects transmission much more strongly than the gap. Signatures of interference-driven transport remain visible even at $300~\mathrm{K}$. Notably, semiconducting--semiconducting junctions retain the largest gaps but, once shifted into their conducting regime, can exhibit transmission comparable to or exceeding that of metallic junctions. These results establish statistically robust junction-level trends that can inform future network-scale models of CNT assemblies.
