Ab-Initio Theory of Moiré Superlattice Bands in Layered Two-Dimensional Materials

By Jeil Jung, A. Raoux, Z. Qiao, Allan H. MacDonald. 2013

189 citations recorded by the source corpus.

When atomically thin two-dimensional (2D) materials are layered they often form incommensurate non-crystalline structures that exhibit long-period moir{\' e} patterns when examined by scanning probes. In this paper we present an approach which uses information obtained from {\it ab initio} calculations performed on short-period crystalline structures to derive effective Hamiltonians that are able to efficiently describe the influence of the moir{\' e} pattern superlattices on electronic properties. We apply our approach to the cases of graphene on graphene (G/G) and graphene on hexagonal boron nitride (G/BN), deriving explicit effective Hamiltonians that have the periodicity of the moir{\' e} pattern and can be used to calculate electronic properties of interest for arbitrary twist angles and lattice constants.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/466f5c44917a5573187935ec5a3e527e64b355c7

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

Band structure of twisted bilayer graphene: Emergent symmetries, commensurate approximants, and Wannier obstructions (2018, background): “[37] Jeil Jung, Arnaud Raoux, Zhenhua Qiao, and A.”
Interlayer interaction in general incommensurate atomic layers (2015, background): “y-diﬀerent lattice constants, leading to the long-period modulation even at zero rotation angle [15, 16, 17, 18, 19, 20, 21]. The electronic structure in graphene-hBN system was theoretically studied [22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35], and the recent transport measurements reve”