4.6 Article

Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures

Journal

APPLIED PHYSICS LETTERS
Volume 108, Issue 23, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.4953169

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Funding

  1. EC project Grafol

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We calculate a large difference in the band alignments for transition metal dichalcogenide (TMD) heterojunctions when arranged in the stacked layer or lateral (in-plane) geometries, using direct supercell calculations. The stacked case follows the unpinned limit of the electron affinity rule, whereas the lateral geometry follows the strongly pinned limit of alignment of charge neutrality levels. TMDs therefore provide one of the few clear tests of band alignment models, whereas three-dimensional semiconductors give less stringent tests because of accidental chemical trends in their properties. Published by AIP Publishing.

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