Two-dimensional borocarbonitrides for photocatalysis and photovoltaics

Wei Zhang, Changchun Chai, Qingyang Fan, Yintang Yang, Minglei Sun, Maurizia Palummo, Udo Schwingenschlögl

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25 Scopus citations


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.
Original languageEnglish (US)
JournalJournal of Materials Chemistry C
StatePublished - Mar 8 2023

Bibliographical note

KAUST Repository Item: Exported on 2023-03-13
Acknowledgements: The authors acknowledge financial support from the National Natural Science Foundation of China (no. 61974116 and no. 61804120), the China Postdoctoral Science Foundation (no. 2019TQ0243 and no. 2019M663646), and the Key Scientific Research Project of Education Department of Shannxi-Key Laboratory Project (no. 20JS066). M. P. acknowledges CN1 (Spoke6) - Centro Nazionale di Ricerca (High-Performance Computing Big Data and Quantum Computing and TIME2QUEST-INFN projects). Xidian University provided computational resources and support. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).


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