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Zollner, Klaus ; Icking, Eike ; Fabian, Jaroslav

Data archive of Electronic and spin-orbit properties of h-BN encapsulated bilayer graphene

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Zollner, Klaus , Icking, Eike and Fabian, Jaroslav (2023) Data archive of Electronic and spin-orbit properties of h-BN encapsulated bilayer graphene. [Dataset]

DOI to cite this document: 10.5283/epub.59324


Abstract

Van der Waals heterostructures consisting of Bernal bilayer graphene (BLG) and hexagonal boron nitride (hBN) are investigated. By performing first-principles calculations, we capture the essential BLG band structure features for several stacking and encapsulation scenarios. A low-energy model Hamiltonian, comprising orbital and spin-orbit coupling (SOC) terms, is employed to reproduce the ...

Van der Waals heterostructures consisting of Bernal bilayer graphene (BLG) and hexagonal boron nitride (hBN) are investigated. By performing first-principles calculations, we capture the essential BLG band structure features for several stacking and encapsulation scenarios. A low-energy model Hamiltonian, comprising orbital and spin-orbit coupling (SOC) terms, is employed to reproduce the hBN-modified BLG dispersion, spin splittings, and spin expectation values. Most important, the hBN layers open an orbital gap in the BLG spectrum, which can range from zero to tens of meV, depending on the precise stacking arrangement of the individual atoms. Therefore, large local band gap variations may arise in experimentally relevant moiré structures. Moreover, the SOC parameters are small (few to tens of µeV), just as in bare BLG, but are markedly proximity modified by the hBN layers. Especially when BLG is encapsulated by monolayers of hBN, such that inversion symmetry is restored, the orbital gap and spin splittings of the bands vanish. In addition, we show that a transverse electric field mainly modifies the potential difference between the graphene layers, which perfectly correlates with the orbital gap for fields up to about 1 V/nm. Moreover, the layer-resolved Rashba couplings are tunable by ∼5µeVperV/nm. Finally, by investigating twisted BLG/hBN structures, with twist angles between 6∘–20∘, we find that the global band gap increases linearly with the twist angle. The extrapolated 0∘ band gap is about 23 meV and results roughly from the average of the stacking-dependent local band gaps. Our investigations give insights into proximity spin physics of hBN/BLG heterostructures, which should be useful for interpreting experiments on extended as well as confined (quantum dot) systems.



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Details

Item typeDataset
Journal or Publication TitlePhys. Rev. B
PublisherAmerican Physical Society
Open Access TypePrimary Publication
Volume108
Page Rangep. 125126
Date18 September 2023
Date of publication08 Oct 2024 07:31
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Richter > Group Jaroslav Fabian
Dewey Decimal Classification500 Science > 530 Physics
StatusUnpublished
RefereedYes, this version has been refereed
Created at the University of RegensburgPartially
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-593247
Item ID59324

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