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

IF 9.6 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Nano Letters Pub Date : 2021-09-10 DOI:10.1021/acs.nanolett.1c02461

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

引用次数: 4

Abstract

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.

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α-相褶皱单层的通用之字形边重建及其鲁棒空间电荷分离

边缘很重要，因为它们决定了纳米带的稳定性和性能。在这里，我们揭示了将ZZ边缘普遍重建为(2 × 1)管状[ZZ(Tube)]边缘，使最终的窄纳米管能够终止α-褶皱的v族元素和化合物单层(GeS/Se和SnS/Se)的纳米带。利用CALYPSO对重建的边缘构造进行了验证。ZZ(管)边缘容易形成，高度稳定，并且是半导体的。值得注意的是，ZZ(Tube)边缘始终呈现ii型能带结构和稳健的空间电荷分离。对于单硫族化合物单层，在硫族化合物端部出现轻度(2 × 1) ZZ(S-R)。TDDFT模拟表明，电荷分离仅发生在672 fs，而寿命超过5 ns，因此有利于稳健的空间电荷积累。ZZ(Tube)边端α-起皱纳米带的这些显著特性是光电和光催化应用的理想选择。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

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