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Updated: Jan 19, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation
Zhuang Ma1, Yusheng Wang, Yuting Wei
1International Laboratory for Quantum Functional Materials of Henan, School of Physics, Zhengzhou University, Zhengzhou 450001, China. wfei@zzu.edu.cn.
Abstract:
C2N with uniform honeycomb holes and a nitrogen lattice, whose vacant sites are partially filled by C6 hexagons, has a great potential due to its editable properties. Here, by using first-principles calculations, a C2N/α-Te van der Waals (vdW) heterojunction and its electronic properties modulated by a vertical strain and external electric field were systematically investigated. The results showed that the C2N/α-Te vdW heterojunction had a unique type-II band alignment, whose indirect band gap value was 0.47/1.01 eV in DFT/HSE06. The band gap could be tuned by external perturbation from 0.49 eV to 1.16 eV in HSE06. A type-II to type-I transition occurred under an external electric field of 0.4 V Å-1. Interestingly, the C2N/α-Te vdW heterojunction possessed high optical absorption strength (∼105) and broad spectrum width (ultraviolet to near-infrared region). These results indicate that the C2N/α-Te heterojunction is promising for photovoltaic applications.
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