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Updated: May 12, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Band gap engineering of BN sheets by interlayer dihydrogen bonding and electric field control
Qing Tang1, Zhen Zhou, Panwen Shen
1Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931.
Abstract:
An unconventional bonding: The presence of interlayer B-H⋅⋅⋅H-N dihydrogen bonds in hydrogenated bilayer BN nanosheets reduces the intrinsic large band gap of the chair-type BN conformation owing to interlayer charge transfer. In contrast, the insulating properties of the thermodynamically more stable stirrup-type bilayer BN can be engineered by applying an electric field. These results illuminate a new pathway for band gap engineering of 2D BN nanomaterials.
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