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Updated: Sep 25, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Band engineering of Dirac materials in Sb Bi lateral heterostructures
Yonghui Liu1,2
1Jiangxi Province Key Laboratory of the Causes and Control of Atmospheric Pollution, East China University of Technology Nanchang 330013 China.
Abstract:
Band engineering the electronic structures of Sb Bi lateral heterostructures (LHS) from antimonene and bismuthene is systematically investigated using first principles calculations. The spin-orbit coupling is found to be crucial in determining electronic structures of Sb Bi LHS. The results indicate that these lateral heterostructures have a type-II band alignment which can be easily tuned using their size and tensile strain. The band gap tends to zero when the lateral heterostructure size is larger than a critical value, which intrinsically corresponds to a semiconductor-to-semimetal transition. The band inversion near the Γ point occurs under suitable tensile strain, indicating that Sb Bi LHS are very promising to realize quantum spin Hall effects.
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