Band offsets and heterostructures of two-dimensional semiconductors

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...

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Bibliographic Details
Published in:Applied physics letters 2013-01, Vol.102 (1)
Main Authors: Kang, Jun, Tongay, Sefaattin, Zhou, Jian, Li, Jingbo, Wu, Junqiao
Format: Article
Language:English
Subjects:
Alignment
Banded structure
Heterostructures
Mathematical models
Monolayers
Offsets
Semiconductors
Water splitting
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Summary: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.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.4774090