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Anisotropic strain effect on structural and electronic properties in WSe2/ZnO mixed-dimensional heterostructure
Applied Surface Science ( IF 6.3 ) Pub Date : 2021-02-25 , DOI: 10.1016/j.apsusc.2021.149378
Xinxin Wang , Wenyu Shi , Jun Wu , Jianguo Wan

Mixed-heterostructures have received much attention due to their broader application in functional devices. Here, we investigate the strain effect on structural and electronic properties of 2D WSe2/1D ZnO nanoribbon (WSe2/ZnO-NR) mixed-dimensional heterostructure including the armchair ZnO nanoribbon (a-ZnO-NR) and zigzag ZnO nanoribbon (z-ZnO-NR) on WSe2 layer by using the first principles calculation. The results show that the binding strength of WSe2/ZnO-NR is enhanced. Remarkably, the WSe2/ZnO-NR presents anisotropic electronic properties under strain effect. Firstly, whether the WSe2/a-ZnO-NR is passivated by hydrogens or not, they always show type-I direct band gap alignment. After the strain applied, the band structures are transformed into type-II band alignment, promoting the separation of photogenerated electron-hole pairs. For WSe2/z-ZnO-NR, it exhibits type-II band alignment. The strain engineering can effectively modulate the band gap of WSe2/z-ZnO-NR. When the edge of z-ZnO-NR is not passivatied, the WSe2/z-ZnO-NR shows spin polarized band structure with a narrow gap. The band gap and spin polarization can be tuned by strain. The projected band structures reveal that the WSe2/z-ZnO-NR not only forms type-II band alignment, but also realizes the separation of different spin states. This work provides useful guide for designing photoelectronic devices experimentally.



中文翻译:

各向异性应变对WSe 2 / ZnO混合维异质结构的结构和电子性能的影响

混合异质结构因其在功能器件中的广泛应用而备受关注。在这里,我们研究应变对2D WSe 2 / 1D ZnO纳米带(WSe 2 / ZnO-NR)混合尺寸异质结构的结构和电子性能的影响,包括扶手椅ZnO纳米带(a-ZnO-NR)和之字形ZnO纳米带(z使用第一个原理计算在WSe 2层上生成-ZnO-NR)。结果表明,WSe 2 / ZnO-NR的结合强度得到增强。值得注意的是,WSe 2 / ZnO-NR在应变效应下具有各向异性的电子性能。首先,WSe 2是否/ a-ZnO-NR是否被氢钝化,它们始终显示I型直接带隙排列。施加应变后,能带结构转变为II型能带排列,从而促进了光生电子-空穴对的分离。对于WSe 2 / z-ZnO-NR,它表现出II型能带排列。应变工程可以有效地调节WSe 2 / z-ZnO-NR的带隙。当未钝化z-ZnO-NR的边缘时,WSe 2 / z-ZnO-NR显示出具有窄间隙的自旋极化带结构。带隙和自旋极化可以通过应变来调节。预计的波段结构表明,WSe 2/ z-ZnO-NR不仅形成II型能带排列,而且实现了不同自旋态的分离。这项工作为实验设计光电器件提供了有用的指导。

更新日期:2021-03-04
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