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Issue 7, 2020
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A two-dimensional quinazoline based covalent organic framework with a suitable direct gap and superior optical absorption for photovoltaic applications

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Abstract

Great efforts have been made in exploring two-dimensional (2D) semiconductors with appropriate band gaps and high optical absorption for their great potential applications in solar cells. Here, by using density-functional theory calculations, we predicted a quinazoline based covalent organic framework (Q-COF), which has been synthesized recently (O. Buyukcakir, et al., Angew. Chem., Int. Ed., 2019, 58, 872–876), as an excellent 2D photovoltaic material. We reveal that a Q-COF monolayer, which can be exfoliated feasibly from its layered bulk, possesses a desired direct band-gap of 1.18 eV, and exhibits promising optical absorption (105 cm−1) in the visible and near-infrared light region. Moreover, we found that Q-COF and ZnSe monolayers could form a heterojunction with a type-II band alignment, using which a photoelectric conversion efficiency (PCE) of 16.89% can be reached. Under strain engineering, the band gap and the band offset of the Q-COF/ZnSe heterojunction can be effectively tuned, and the PCE can be further improved to 22.32%. Our results would motivate more experimental and theoretical research to further explore the potential applications of the Q-COF monolayer in optoelectronic devices, especially in solar cells.

Graphical abstract: A two-dimensional quinazoline based covalent organic framework with a suitable direct gap and superior optical absorption for photovoltaic applications

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Supplementary files

Article information


Submitted
05 Nov 2019
Accepted
18 Jan 2020
First published
22 Jan 2020

J. Mater. Chem. A, 2020,8, 3865-3871
Article type
Paper

A two-dimensional quinazoline based covalent organic framework with a suitable direct gap and superior optical absorption for photovoltaic applications

B. Xu, S. Li, H. Jiao, J. Yin, Z. Liu and W. Zhong, J. Mater. Chem. A, 2020, 8, 3865
DOI: 10.1039/C9TA12136F

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