Band offsets and heterostructures of two-dimensional semiconductors

被引:1468
作者
Kang, Jun [1 ]
Tongay, Sefaattin [2 ]
Zhou, Jian [2 ]
Li, Jingbo [1 ]
Wu, Junqiao [2 ,3 ]
机构
[1] Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China
[2] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA
[3] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
关键词
28;
D O I
10.1063/1.4774090
中图分类号
O59 [应用物理学];
学科分类号
摘要
The band offsets and heterostructures of monolayer and few-layer transition-metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te) are investigated from first principles calculations. The band alignments between different MX2 monolayers are calculated using the vacuum level as reference, and a simple model is proposed to explain the observed chemical trends. Some of the monolayers and their heterostructures show band alignments suitable for potential applications in spontaneous water splitting, photovoltaics, and optoelectronics. The strong dependence of the band offset on the number of layers also implicates a possible way of patterning quantum structures with thickness engineering. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4774090]
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页数:4
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