Band offsets and heterostructures of two-dimensional semiconductors

Jun Kang, Sefaattin Tongay, Jian Zhou, Jingbo Li, Junqiao Wu

Research output: Contribution to journalArticlepeer-review

1386 Scopus citations


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.

Original languageEnglish (US)
Article number012111
JournalApplied Physics Letters
Issue number1
StatePublished - Jan 7 2013
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)


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