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

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Constantinescu, Gabriel C. ; Hine, Nicholas (2015)

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. 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. This is the accepted manuscript of a paper published in Physical Review B (Constantinescu GC, Hine NDM, Physical Review B, 2015, 91, 195416, doi:10.1103/PhysRevB.91.195416). The final version is available at http://dx.doi.org/10.1103/PhysRevB.91.195416
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