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Updated: Jun 5, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Structural and electronic properties of graphene nanotube-nanoribbon hybrids
Chi-Hsuan Lee1, Chih-Kai Yang, Ming-Fa Lin
1Institute of Applied Physics, National Chengchi University, 116 Taipei City, Taiwan.
Abstract:
The structural and electronic properties of a hybrid of an armchair graphene nanotube and a zigzag graphene nanoribbon are investigated by first-principles spin-polarized calculations. These properties strongly depend either on the nanotube location or on the spin orientation. The interlayer spacing, the transverse distance from the center of the ribbon and the stacking configuration affect the electronic structures. The antiferromagnetic configuration has a lower total energy than the ferromagnetic one. The interlayer atomic interactions between the two subsystems would change the low energy dispersions, open subband spacings, and induce more band-edge states. Moreover, such interactions create an energy gap and break the spin degeneracy in the antiferromagnetic configuration. The band-edge-state energies are sensitive to the nanotube location.
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