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Updated: May 15, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Binary nature of monolayer boron sheets from ab initio global searches
Haigang Lu1, Yuewen Mu, Hui Bai
1Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China. luhg@sxu.edu.cn
Abstract:
Boron could be the next element after carbon to form two-dimensional monolayer structures. Using the ab initio global searches, we found all low-lying monolayer boron sheets with 1-4 hexagonal holes in each unit cell. The two most stable boron sheets are composed of two kinds of elementary units with isolated-hexagon and twin-hexagon holes, respectively, so that the boron sheets are binary structures in nature. Detailed structural analyses indicate that there exist two types of close-lying stable monolayer boron sheets, revealing the polymorphism of boron sheet. These binary monolayer boron sheets are expected to serve as precursors to build various boron nanotubes, boron fullerenes, and other boron-based low-dimensional nanomaterials.
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