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Updated: May 10, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Self-modulated band gap in boron nitride nanoribbons and hydrogenated sheets
Zhuhua Zhang1, Wanlin Guo, Boris I Yakobson
1Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education and Institute of Nano Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China. zz19@rice.edu
Abstract:
Using hybrid density functional theory calculations with van der Waals correction, we show that polar boron nitride (BN) nanoribbons can be favorably aligned via substantial hydrogen bonding at the interfaces, which induces significant interface polarizations and sharply reduces the band gap of insulating ribbons well below the silicon range. The interface polarization can strongly couple with carrier doping or applied electric fields, yielding not only enhanced stability but also widely tunable band gap for the aligned ribbons. Furthermore, similar layer-by-layer alignment also effectively reduces the band gap of a 2D hydrogenated BN sheet and even turns it into metal. This novel strategy for band gap control appears to be general in semiconducting composite nanostructures with polar nonbonding interfaces and thus offers unique opportunities for developing nanoscale electronic and optical devices.
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