Abstract
In graphene moiré superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a function of the interlayer rotation angle is studied using density functional theory followed by unfolding bands and then comparing them with their corresponding individual components. We observe interactions in regions not theoretically elucidated so far, where for small interlayer angles, gaps turn into discretelike states that are evenly spaced in energy. We find that Vppσ attractive interactions between out-of-plane orbitals from different layers are responsible for the discretization. Furthermore, when the interlayer angle becomes small, these discrete, evenly spaced states have energy differences comparable to graphene phonons. Thus they might be relevant to explain electron-phonon-assisted effects, which have been experimentally observed in graphene moiré superlattices.
Original language | English |
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Article number | 075430 |
Journal | Physical Review B |
Volume | 104 |
Issue number | 7 |
DOIs | |
Publication status | Published - 15 Aug 2021 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2021 American Physical Society.
Funding
The authors acknowledge partial support from DGAPA-UNAM Grant No. PAPIIT IN109618 and CONACYT Mexico Grants No. A1-S-14407 and No. 1564464. F.S.-O. also acknowledges National Supercomputing Center at IPICYT Grant No. TKII-2020-FSO01.
Funders | Funder number |
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DGAPA-UNAM | PAPIIT IN109618 |
IPICYT | TKII-2020-FSO01 |
National Supercomputing Center in Shenzhen. | |
Consejo Nacional de Ciencia y Tecnología - Paraguay | 1564464, A1-S-14407 |