Issue 40, 2023

Internal electric fields in asymmetric single-layer lattices for enhancing photocatalytic solar-to-hydrogen efficiency

Abstract

Two-dimensional materials with an intrinsic internal electric field possess promising potential to improve the photocatalytic water-splitting performance. However, the construction of the internal electric field is still a great challenge, which requires that the material itself should exhibit spontaneous symmetry breaking with intrinsic polarization. Herein, we propose using a general intercalation approach to introduce a spontaneous polarization electric field into a single-layer lattice by constructing spatially asymmetric configurations. Taking septuple-atomic-layer MoSi2N4 as a model material, following the above design principle, four promising MSi2N3Y (M = Mo, W; Y = P, As) monolayers are theoretically identified, exhibiting excellent stabilities, suitability and low reaction barriers for overall water splitting. Importantly, the intrinsic internal electric field of MoSi2N3Y promotes the charge-carrier separation and improves the light absorption capacity simultaneously, thus enabling a high solar-to-hydrogen efficiency of 29.84–32.93%. Meanwhile, the carrier-transfer dynamic processes are explored, which demonstrate that MSi2N3P monolayers possess a low electron–hole recombination rate, suggesting their highly efficient photocatalysis. This study opens up an avenue to rationally engineer the internal electric field and contributes to enhancing the photocatalytic efficiency.

Graphical abstract: Internal electric fields in asymmetric single-layer lattices for enhancing photocatalytic solar-to-hydrogen efficiency

  • This article is part of the themed collection: #MyFirstJMCA

Supplementary files

Article information

Article type
Paper
Submitted
30 jun 2023
Accepted
13 set 2023
First published
15 set 2023

J. Mater. Chem. A, 2023,11, 21713-21720

Internal electric fields in asymmetric single-layer lattices for enhancing photocatalytic solar-to-hydrogen efficiency

Y. Liu, Y. Wan, B. Li, C. Yang, X. Lv and Y. Shi, J. Mater. Chem. A, 2023, 11, 21713 DOI: 10.1039/D3TA03824F

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