Issue 11, 2023

Two-dimensional borocarbonitrides for photocatalysis and photovoltaics

Abstract

We have designed two-dimensional borocarbonitrides (poly-butadiene-cyclooctatetraene framework BC2N) with hexagonal unit cells, which are stable according to the cohesive energy, phonon dispersion, ab initio molecular dynamics, and elastic modulus results. They are n-type semiconductors with strain-tunable direct band gaps (1.45–2.20 eV), an ultrahigh electron mobility (5.2 × 104 cm2 V−1 s−1 for β-BC2N), and strong absorption (an absorption coefficient of up to 105 cm−1). The intrinsic electric field due to the Janus geometry of α-BC2N reduces the recombination of photo-generated carriers. The band edge positions of α-BC2N and β-BC2N are suitable for photocatalytic hydrogen production, achieving high solar-to-hydrogen efficiencies of 17% and 12%, respectively, in excess of the typical target value of 10% for industrial application. Both γ-BC2N and δ-BC2N can be used as electron donors in type-II heterostructures with two-dimensional transition metal dichalcogenides, and the power conversion efficiency of a solar cell based on these heterostructures can be as high as 21%, approaching the performance of perovskite-based solar cells.

Graphical abstract: Two-dimensional borocarbonitrides for photocatalysis and photovoltaics

Supplementary files

Article information

Article type
Paper
Submitted
10 Dec. 2022
Accepted
15 Febr. 2023
First published
08 Marts 2023
This article is Open Access
Creative Commons BY-NC license

J. Mater. Chem. C, 2023,11, 3875-3884

Two-dimensional borocarbonitrides for photocatalysis and photovoltaics

W. Zhang, C. Chai, Q. Fan, Y. Yang, M. Sun, M. Palummo and U. Schwingenschlögl, J. Mater. Chem. C, 2023, 11, 3875 DOI: 10.1039/D2TC05268G

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