Universal Zigzag Edge Reconstruction of an α-Phase Puckered Monolayer and Its Resulting Robust Spatial Charge Separation

Universal Zigzag Edge Reconstruction of an α-Phase Puckered Monolayer and Its Resulting Robust Spatial Charge Separation

Nano Letters

10.1021/acs.nanolett.1c02461

http://dx.doi.org/10.1021/acs.nanolett.1c02461

Yanxue Zhang, Yanyan Zhao, Yizhen Bai, Junfeng Gao, Jijun Zhao, Yong-Wei Zhang

Mechanical Engineering, General Materials Science, General Chemistry, Condensed Matter Physics, Bioengineering

10 September 2021

Zhang, Y., Zhao, Y., Bai, Y., Gao, J., Zhao, J., & Zhang, Y.-W. (2021). Universal Zigzag Edge Reconstruction of an α-Phase Puckered Monolayer and Its Resulting Robust Spatial Charge Separation. Nano Letters, 21(19), 8095–8102. https://doi.org/10.1021/acs.nanolett.1c02461

Edges are important, because they dictate the stability and properties of nanoribbons. Here, we reveal a universal reconstruction of the ZZ edge into a (2 × 1) tubed [ZZ(Tube)] edge, enabling an ultimate narrow nanotube to terminate nanoribbons for α-puckered group-V elemental and compound monolayers (GeS/Se and SnS/Se). The reconstructed edge formations are confirmed by CALYPSO. The ZZ(Tube) edge forms easily, is highly stable, and is semiconducting. Remarkably, the ZZ(Tube) edge always exhibits a type-II band structure and robust spatial charge separation. For a compound monolayer monochalcogenide, mild (2 × 1) ZZ(S-R) occurs at the chalcogenide-terminated edge. TDDFT simulations indicate that charge separation occurs only at 672 fs, while the lifetime is over 5 ns, thus facilitating robust spatial charge accumulation. These remarkable features of ZZ(Tube) edge-terminated α-puckered nanoribbons are ideal for optoelectronic and photocatalytic applications.

Publisher Copyright

This research / project is supported by the National Research Foundation - Competitive Research Programme
Grant Reference no. : NRF-CRP24-2020-0002

This work was supported by the National Natural Science Foundation of China (Grant Nos. 12074053, 91961204, 12004064), the XinLiaoYingCai Project of Liaoning province (XLYC1907163), and the Fundamental Research Funds for the Central Universities of China (DUT21LAB112).

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Nano Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.nanolett.1c02461

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