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Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures


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Authors

Constantinescu, Gabriel C 
Hine, Nicholas DM 

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.

Description

Keywords

51 Physical Sciences, 5104 Condensed Matter Physics

Journal Title

PHYSICAL REVIEW B

Conference Name

Journal ISSN

2469-9950
2469-9969

Volume Title

91

Publisher

American Physical Society (APS)
Sponsorship
The authors acknowledge the support of the Winton Programme for the Physics of Sustainability. Computing resources were provided by the Darwin Supercomputer of the University of Cambridge High Performance Computing Service and the Argonne Leadership Computing Facility at Argonne National Laboratory, supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-06CH11357. G.C.C. acknowledges the support of the Cambridge Home and EU Scholarship Scheme.