Two-dimensional Ni(OH)2-XS2 (X = Mo and W) heterostructures
Two-dimensional Ni(OH)2-XS2 (X = Mo and W) heterostructures
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DOI：
10.1088/2053-1583/2/3/034014
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发表时间：
2015-09
期刊：
影响因子：
5.5
通讯作者：
Zhen-Kun Tang;C. Tong;W. Geng;Dengyu Zhang;Li‐Min Liu
中科院分区：
文献类型：
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作者：
Zhen-Kun Tang;C. Tong;W. Geng;Dengyu Zhang;Li‐Min Liu
二维范德华(VDW)异质结因其在电子学和光电子学中的广泛应用而备受关注。本文用杂化密度泛函理论研究了氢氧化镍(Ni(OH)2)和过渡金属二卤化物(XS_2，X=Mo，W)异质结构的电子结构和光学性质。结果表明，所研究的Ni(OH)_2-xS_2异质结均为间接半导体，禁带宽度为0.040-0.825 eV。此外，AB堆积的Ni(OH)_2-xS_2异质结比AA堆积的异质结更稳定。有趣的是，在Ni(OH)_2-xS_2异质结中发现了完全的电子-空穴分离，其导带极小值和价带极大值分别位于XS_2和Ni(OH)_2层上。此外，Ni(OH)2-xS2异质结的光吸收峰主要位于可见光区。Ni(OH)_2-xS_2异质结的这些吸引人的电子结构和光吸收使它们在二维光电子学中有很好的应用前景。
Two-dimensional (2D) van der Waals (vdW) heterostructures have received a lot of attention because of their wide applications in electronics and optoelectronics. In this work, the electronic structures and optical properties of nickel hydroxides (Ni(OH)2) and transition metal dichalcogenides (XS2, X = Mo, W) heterostructures are studied by hybrid density functional theory. The results reveal that all the considered Ni(OH)2-XS2 heterostructures are indirect semiconductors with a band gap of 0.040–0.825 eV. Additionally, the AB stacked Ni(OH)2-XS2 heterostructures are more stable than the AA stacked one. Interestingly, the complete electron–hole separation is found in the Ni(OH)2-XS2 heterostructure, and its conduction band minimum and valence band maximum are located on the XS2 and Ni(OH)2 layers, respectively. Besides, the optical absorption peaks of Ni(OH)2-XS2 heterostructures are mainly located within the visible light region. These fascinating electronic structures and optical absorption of the Ni(OH)2-XS2 heterostructures make them promising candidates for applications in 2D optoelectronics.