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中国物理学会期刊

As/HfS2范德瓦耳斯异质结电子光学特性及量子调控效应

CSTR: 32037.14.aps.71.20220371

Electronic and optical properties and quantum tuning effects of As/Hfs2 van der Waals heterostructure

CSTR: 32037.14.aps.71.20220371
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  • 两种或两种以上的单层材料堆垛成范德瓦耳斯异质结是实现理想电子及光电子器件的有效策略. 本文选用As单层及HfS2单层, 采用6种堆垛方式构建As/HfS2异质结, 并选取最稳结构, 利用杂化泛函HSE06系统地研究了其电子和光学性质以及量子调控效应. 计算发现, As/HfS2本征异质结为Ⅱ型能带对齐半导体, 且相对两单层带隙(>2.0 eV)能明显减小(约0.84 eV), 特别是价带偏移(VBO)和导带偏移(CBO)可分别高达1.48 eV和1.31 eV, 非常有利于研发高性能光电器件和太阳能电池. 垂直应变能有效调节异质结的能带结构, 拉伸时带隙增大, 并出现间接带隙到直接带隙的转变现象, 而压缩时, 带隙迅速减少直到金属相发生. 外加电场可以灵活地调控异质结的带隙及能带对齐方式, 使异质结实现Ⅰ型、Ⅱ型和Ⅲ型之间的转变. 此外, As/HfS2异质结在可见光区域有较强的光吸收能力, 且可通过外加电场和垂直应变获得进一步提高. 这些结果表明As/HfS2异质结构在电子器件、光电子器件和光伏电池领域具有潜在的应用前景.

     

    Stacking two or more monolayer materials to form van der Waals heterostructures is an effective strategy to realize ideal electronic and optoelectronic devices. In this work, we use As and HfS2 monolayers to construct As/Hfs2 heterostructures by six stacking manners, and from among them the most stable structure is selected to study its electronic and optic-electronic properties and quantum regulation effects by hybrid functional HSE06 systematically. It is found that the As/Hfs2 intrinsic heterostructure is a II-type band aligned semiconductor, and its band gap can be significantly reduced (~ 0.84 eV) in comparison with two monolayers (band gap > 2.0 eV), especially the valence band offset and conduction band offset can increase up to 1.48 eV and 1.31 eV, respectively, which is very favorable for developing high-performance optoelectronic devices and solar cells. The vertical strain can effectively adjust the band structure of heterostructure. The band gap increases by tensile strain, accompanied with an indirect-direct band gap transition. However, by compressive strain, the band gap decreases rapidly until the metal phase occurs. The applied external electric field can flexibly adjust the band gap and band alignment mode of heterostructure, so that the heterostructure can realize the transformation between I-, II-, and III-type band alignments. In addition, intrinsic As/Hfs2 heterostructure has ability to strongly absorb light in the visible light region, and can be further enhanced by external electric field and vertical strain. These results suggest that the intrinsic As/Hfs2 heterostructure promises to have potential applications in the fields of electronic, optoelectronic devices and photovoltaic cells.

     

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