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Updated: Apr 17, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Origin of band gaps in graphene on hexagonal boron nitride
Jeil Jung1, Ashley M DaSilva2, Allan H MacDonald2
1Graphene Research Centre, Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore 117551, Singapore.
Abstract:
Recent progress in preparing well-controlled two-dimensional van der Waals heterojunctions has opened up a new frontier in materials physics. Here we address the intriguing energy gaps that are sometimes observed when a graphene sheet is placed on a hexagonal boron nitride substrate, demonstrating that they are produced by an interesting interplay between structural and electronic properties, including electronic many-body exchange interactions. Our theory is able to explain the observed gap behaviour by accounting first for the structural relaxation of graphene's carbon atoms when placed on a boron nitride substrate, and then for the influence of the substrate on low-energy π-electrons located at relaxed carbon atom sites. The methods we employ can be applied to many other van der Waals heterojunctions.
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