Scientific Reports · 2021 · 50 citations · 27 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsMaterials PhysicsSemiconductor MaterialsSemiconductor HeterostructuresSemiconductor InterfacesSemiconductor NanomaterialsSemiconductor PhysicsSemiconductor SurfacesTwo-dimensional SemiconductorsCharge StackingInversion SymmetryLow-dimensional SemiconductorsMoire SuperlatticesPotential DifferenceTransition Metal DichalcogenidesTwo-dimensional HeterostructuresTwo-dimensional Semiconductor Heterostructures
In bilayers of two-dimensional semiconductors with stacking arrangements which lack inversion symmetry charge transfer between the layers due to layer-asymmetric interband hybridisation can generate a potential difference between the layers. We analyse bilayers of transition metal dichalcogenides (TMDs)-in particular, [Formula: see text]-for which we find a substantial stacking-dependent charge transfer, and InSe, for which the charge transfer is found to be negligibly small. The information obtained about TMDs is then used to map potentials generated by the interlayer charge transfer across the moiré superlattice in twistronic bilayers.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17