Library of carbon nanotube junctions: data-driven insights into structure-magnetotransport relationships

Abstract

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.