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Unfolding method for periodic twisted systems with commensurate Moiré patterns

AuthorsSánchez-Ochoa, F.; Hidalgo, Francisco; Pruneda, Miguel ; Noguez, Cecilia
Issue Date2020
PublisherIOP Publishing
CitationJournal of Physics: Condensed Matter 32(2): 025501 (2020)
AbstractWe present a general unfolding method for the electronic bands of systems with double-periodicity. Within density functional theory with atomic orbitals as basis-set, our method takes into account two symmetry operations of the primitive cell: a standard expansion and a single rotation, letting to elucidate the physical effects associated to the mutual interactions between systems with more than one periodicity. As a result, our unfolding method allows studying the electronic properties of vertically stacked two-dimensional homo- or heterostructures. We apply our method to study 3 x 3 single-layer graphene, √13 × √13 twisted single-layer graphene, and 2√3 x 2√3 graphene- √7 x √7 tungsten disulfide heterostructure with an interlayer angle of 10.9º. Our unfolding method allows observing typical mini gaps reported in heterostructures, as well as other electronic deviations from pristine structures, impossible to distinguish without an unfolding method. We anticipate that this unfolding method can be useful to compare with experiments to elucidate the electronic properties of two-dimensional homo- or heterostructures, where the interlayer angle can be considered as an additional parameter.
Publisher version (URL)https://doi.org/10.1088/1361-648X/ab44f0
Appears in Collections:(CIN2) Artículos
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