Band alignment of two-dimensional semiconductors for designing heterostructures with momentum space matching

V. Ongun Ozcelik, Javad G. Azadani, Ce Yang, Steven J. Koester, Tony Low

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153 Scopus citations


We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II, and III heterostructures, an enticing possibility being atomic heterostructures where the constituent monolayers have band edges at the zone center, i.e., Γ valley. Our study, which includes the group IV and III-V compound monolayer materials, group V elemental monolayer materials, transition-metal dichalcogenides, and transition-metal trichalcogenides, reveals that almost half of these materials have conduction and/or valence band edges residing at the zone center. Using first-principles density functional calculations, we present the type of the heterostructure for 903 different possible combinations of these 2D materials which establishes a periodic table of heterostructures.

Original languageEnglish (US)
Article number035125
JournalPhysical Review B
Issue number3
StatePublished - Jul 11 2016

Bibliographical note

Funding Information:
We acknowledge fruitful discussion with Dr. Mehmet Topsakal. J.G.A. and T.L. acknowledge partial support from NSF ECCS-1542202. S.J.K. was supported in part by the National Science Foundation (NSF) through the University of Minnesota MRSEC under Award No. DMR-1420013.

Publisher Copyright:
© 2016 American Physical Society.

Copyright 2019 Elsevier B.V., All rights reserved.

How much support was provided by MRSEC?

  • Partial

Reporting period for MRSEC

  • Period 3

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