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Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures
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Constantinescu, Gabriel C. and Hine, Nicholas (2015) Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures. Physical Review B (Condensed Matter and Materials Physics), 91 (19). pp. 1-9. 195416 . doi:10.1103/PhysRevB.91.195416 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.91.195416
Abstract
While monolayer forms of two-dimensional materials are well characterized both experimentally and theoretically, properties of bilayer heterostructures are not nearly so well known. We employ high-accuracy linear-scaling density functional theory calculations utilizing nonlocal van der Waals functionals to explore the possible constructions of the MoS2/MoSe2 interface. Utilizing large supercells, we vary rotation, translation, and separation of the layers without introducing unrealistic strain. The energy landscape shows very low variations under rotation, with no strongly preferred alignments. By unfolding the spectral function into the primitive cells, we show that the monolayers are more independent than in homo-bilayers and that the electronic band structure of each layer is tunable through rotation, thus influencing hole effective masses.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Library of Congress Subject Headings (LCSH): | Van der Waals forces, Density functionals | ||||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||
Publisher: | American Physical Society | ||||||||
ISSN: | 1098-0121 | ||||||||
Official Date: | 14 May 2015 | ||||||||
Dates: |
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Volume: | 91 | ||||||||
Number: | 19 | ||||||||
Number of Pages: | 9 | ||||||||
Page Range: | pp. 1-9 | ||||||||
Article Number: | 195416 | ||||||||
DOI: | 10.1103/PhysRevB.91.195416 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 5 April 2016 | ||||||||
Date of first compliant Open Access: | 5 April 2016 | ||||||||
Funder: | United States. Department of Energy | ||||||||
Grant number: | DE-AC02-06CH11357 (DoE) |
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