Stacking Effects in van der Waals Heterostructures of Silicene and Hexagonal Boron Nitride

Shahid Sattar; Yongyou Zhang; Udo Schwingenschlögl

doi:10.1002/adts.201800083

Stacking Effects in van der Waals Heterostructures of Silicene and Hexagonal Boron Nitride

Shahid Sattar, Yongyou Zhang, Udo Schwingenschlögl

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Abstract

The stacking effects on the electronic structure of van der Waals heterostructures consisting of silicene and hexagonal boron nitride are investigated by first-principles calculations. It is shown that the stacking is fundamental for the details of the dispersion relation in the vicinity of the Fermi energy (gapped, non-gapped, linear, parabolic) despite small differences in the total energy. It is also demonstrated that the tight-binding model of bilayer graphene is able to capture most of these features of the van der Waals heterostructures, and the limitations of the model are identified.

Original language	English (US)
Pages (from-to)	1800083
Journal	Advanced Theory and Simulations
Volume	1
Issue number	11
DOIs	https://doi.org/10.1002/adts.201800083
State	Published - Aug 23 2018

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Fruitful discussions with Qingyun Zhang and Nirpendra Singh are gratefully acknowledged.

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10.1002/adts.201800083

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title = "Stacking Effects in van der Waals Heterostructures of Silicene and Hexagonal Boron Nitride",

abstract = "The stacking effects on the electronic structure of van der Waals heterostructures consisting of silicene and hexagonal boron nitride are investigated by first-principles calculations. It is shown that the stacking is fundamental for the details of the dispersion relation in the vicinity of the Fermi energy (gapped, non-gapped, linear, parabolic) despite small differences in the total energy. It is also demonstrated that the tight-binding model of bilayer graphene is able to capture most of these features of the van der Waals heterostructures, and the limitations of the model are identified.",

author = "Shahid Sattar and Yongyou Zhang and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Fruitful discussions with Qingyun Zhang and Nirpendra Singh are gratefully acknowledged.",

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AU - Zhang, Yongyou

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Fruitful discussions with Qingyun Zhang and Nirpendra Singh are gratefully acknowledged.

PY - 2018/8/23

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N2 - The stacking effects on the electronic structure of van der Waals heterostructures consisting of silicene and hexagonal boron nitride are investigated by first-principles calculations. It is shown that the stacking is fundamental for the details of the dispersion relation in the vicinity of the Fermi energy (gapped, non-gapped, linear, parabolic) despite small differences in the total energy. It is also demonstrated that the tight-binding model of bilayer graphene is able to capture most of these features of the van der Waals heterostructures, and the limitations of the model are identified.

AB - The stacking effects on the electronic structure of van der Waals heterostructures consisting of silicene and hexagonal boron nitride are investigated by first-principles calculations. It is shown that the stacking is fundamental for the details of the dispersion relation in the vicinity of the Fermi energy (gapped, non-gapped, linear, parabolic) despite small differences in the total energy. It is also demonstrated that the tight-binding model of bilayer graphene is able to capture most of these features of the van der Waals heterostructures, and the limitations of the model are identified.

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SP - 1800083

JO - Advanced Theory and Simulations

JF - Advanced Theory and Simulations

IS - 11

ER -

Stacking Effects in van der Waals Heterostructures of Silicene and Hexagonal Boron Nitride

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