The Electronic Structure and Optical Properties of Two‐Dimensional BiOX–YO3 (X = Cl, Br, and I; Y = Mo, W) Heterostructures
The Electronic Structure and Optical Properties of Two‐Dimensional BiOX–YO3 (X = Cl, Br, and I; Y = Mo, W) Heterostructures
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DOI：
10.1002/pssb.201900185
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发表时间：
2019-07
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影响因子：
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通讯作者：
Zhen‐Kun Tang;Lin‐Tao Luo;Xiao-Hui Deng;Dengyu Zhang;Mingyang Chen
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文献类型：
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作者：
Zhen‐Kun Tang;Lin‐Tao Luo;Xiao-Hui Deng;Dengyu Zhang;Mingyang Chen
半导体光催化剂因其在解决能源和环境问题方面的广泛应用而受到广泛关注。本文采用密度泛函理论研究了卤氧化铋（BiOX，X = Cl，Br，I）和过渡金属氧化物（YO 3，Y = Mo，W）二维异质结构的电子结构和光学性质。结果表明，二维BiOX-YO 3异质结构是半导体结构，带隙为0 ~ 1.41eV。电子结构分析表明，BiOX-YO 3的价带顶和导带底在空间上是分离的，分别位于BiOX和YO 3层中. BiOI-YO 3（Y = Mo，W）异质结构的电子有效质量，特别是BiOI-WO 3，明显低于BiOI和YO 3。BiOI-YO 3（Y = Mo，W）异质结构在可见光区具有良好的吸收。发现BiOI-YO 3的增强的光电性能与BiOI和YO 3之间的巨大晶格失配有关。BiOI-WO 3异质结构的超低电子有效质量和良好的可见光吸收使其成为高效水分解光催化剂的有希望的候选者。
Semiconductor photocatalysts have received a lot of attention because of their wide range of applications in solving energy and environmental problems. In this work, the electronic structure and optical properties of two‐dimensional (2D) heterostructures of bismuth oxyhalides (BiOX, X = Cl, Br, I) and transition‐metal oxides (YO3, Y = Mo, W) are studied by density functional theory. The results reveal that the 2D BiOX–YO3 heterostructures are semiconductors with band gaps of 0–1.41 eV. Electronic structure analyses indicate that the valence band maximum (VBM) and conduction band minimum (CBM) of BiOX–YO3 are spatially separated and reside in the BiOX and YO3 layers, respectively. The electron effective masses of BiOI–YO3 (Y = Mo, W) heterostructures, especially BiOI–WO3, are significantly lower than those of BiOI and YO3. BiOI–YO3 (Y = Mo, W) heterostructures exhibit a good absorption in the visible light region. The enhanced optoelectronic properties of BiOI–YO3 are found to be related to the comparably large lattice mismatches between BiOI and YO3. The ultra‐low electron effective mass and good visible absorption of the BiOI–WO3 heterostructure make it a promising candidate for the high‐efficient photocatalyts for water‐splitting.