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Issue 39, 2019
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A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation

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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.

Graphical abstract: A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation

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Article information


Submitted
30 Jul 2019
Accepted
10 Sep 2019
First published
11 Sep 2019

Phys. Chem. Chem. Phys., 2019,21, 21753-21760
Article type
Paper

A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation

Z. Ma, Y. Wang, Y. Wei, C. Li, X. Zhang and F. Wang, Phys. Chem. Chem. Phys., 2019, 21, 21753
DOI: 10.1039/C9CP04234B

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