Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures

Journal Article · Mon Jun 06 00:00:00 EDT 2016 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4953169· OSTI ID:22590761

Guo, Yuzheng; Robertson, John ^[1]

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1. Engineering Department, Cambridge University, Cambridge CB2 1PZ (United Kingdom)

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.

• OSTI ID: 22590761
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 23 Vol. 108; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
AFFINITY
ALIGNMENT
GEOMETRY
HETEROJUNCTIONS
LAYERS
SEMICONDUCTOR MATERIALS
THREE-DIMENSIONAL CALCULATIONS
THREE-DIMENSIONAL LATTICES
TRANSITION ELEMENTS