Facile mechanism to induce topological transition in MXene

Ünal Özden Akkuş; Erdem Balcı; Savas Berber

doi:10.1016/j.apsusc.2018.12.203

Facile mechanism to induce topological transition in MXene

Ünal Özden Akkuş, Erdem Balcı, Savas Berber^*

^*Corresponding author for this work

Gebze Technical University

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

We have investigated the electronic structure of the Sc ₂ C(OH) ₂ MXene interfacing with a polar AlN multi-layer or a hydrogenated AlN surface. Density functional theory calculations reveal that the nearly free electron (NFE) states of the MXene shift down when the MXene is in contact with a polar flat surface. The Sc ₂ C(OH) ₂ /AlN heterostructure shows a Dirac cone and inversion in the band structure. The H-s, Sc-d, and C-p orbitals are involved in the band-inversion. The electronic structure of Sc ₂ C(OH) ₂ /AlN heterostructure is found to be topological since the topological invariant Z ₂ =1. We suggest that a band inversion can be induced by contacting with any flat insulating polar surface that has no excess surface-charge. However, it is crucial that the MXene surface is not perturbed (e.g., by dangling bonds). As a proof of concept, we have investigated the electronic structure of Sc ₂ C(OH) ₂ adsorbed on a hydrogenated AlN surface and observed band inversion. The band dispersions of the adsorbed MXene are reminiscent of a Weyl semi-metal. The adsorption on a polar material is a facile method to induce a topological electronic structure in the Sc ₂ C(OH) ₂ MXene, which may be utilized in various device applications.

Original language	English
Pages (from-to)	597-602
Number of pages	6
Journal	Applied Surface Science
Volume	473
DOIs	https://doi.org/10.1016/j.apsusc.2018.12.203
Publication status	Published - 15 Apr 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

2D materials
Density functional theory
Heterostructure
MXene
Surfaces and interfaces
Topological electronic structure

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10.1016/j.apsusc.2018.12.203

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title = "Facile mechanism to induce topological transition in MXene",

abstract = " We have investigated the electronic structure of the Sc 2 C(OH) 2 MXene interfacing with a polar AlN multi-layer or a hydrogenated AlN surface. Density functional theory calculations reveal that the nearly free electron (NFE) states of the MXene shift down when the MXene is in contact with a polar flat surface. The Sc 2 C(OH) 2 /AlN heterostructure shows a Dirac cone and inversion in the band structure. The H-s, Sc-d, and C-p orbitals are involved in the band-inversion. The electronic structure of Sc 2 C(OH) 2 /AlN heterostructure is found to be topological since the topological invariant Z 2 =1. We suggest that a band inversion can be induced by contacting with any flat insulating polar surface that has no excess surface-charge. However, it is crucial that the MXene surface is not perturbed (e.g., by dangling bonds). As a proof of concept, we have investigated the electronic structure of Sc 2 C(OH) 2 adsorbed on a hydrogenated AlN surface and observed band inversion. The band dispersions of the adsorbed MXene are reminiscent of a Weyl semi-metal. The adsorption on a polar material is a facile method to induce a topological electronic structure in the Sc 2 C(OH) 2 MXene, which may be utilized in various device applications.",

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author = "Akku{\c s}, {{\"U}nal {\"O}zden} and Erdem Balcı and Savas Berber",

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year = "2019",

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doi = "10.1016/j.apsusc.2018.12.203",

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AU - Akkuş, Ünal Özden

AU - Balcı, Erdem

AU - Berber, Savas

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N2 - We have investigated the electronic structure of the Sc 2 C(OH) 2 MXene interfacing with a polar AlN multi-layer or a hydrogenated AlN surface. Density functional theory calculations reveal that the nearly free electron (NFE) states of the MXene shift down when the MXene is in contact with a polar flat surface. The Sc 2 C(OH) 2 /AlN heterostructure shows a Dirac cone and inversion in the band structure. The H-s, Sc-d, and C-p orbitals are involved in the band-inversion. The electronic structure of Sc 2 C(OH) 2 /AlN heterostructure is found to be topological since the topological invariant Z 2 =1. We suggest that a band inversion can be induced by contacting with any flat insulating polar surface that has no excess surface-charge. However, it is crucial that the MXene surface is not perturbed (e.g., by dangling bonds). As a proof of concept, we have investigated the electronic structure of Sc 2 C(OH) 2 adsorbed on a hydrogenated AlN surface and observed band inversion. The band dispersions of the adsorbed MXene are reminiscent of a Weyl semi-metal. The adsorption on a polar material is a facile method to induce a topological electronic structure in the Sc 2 C(OH) 2 MXene, which may be utilized in various device applications.

AB - We have investigated the electronic structure of the Sc 2 C(OH) 2 MXene interfacing with a polar AlN multi-layer or a hydrogenated AlN surface. Density functional theory calculations reveal that the nearly free electron (NFE) states of the MXene shift down when the MXene is in contact with a polar flat surface. The Sc 2 C(OH) 2 /AlN heterostructure shows a Dirac cone and inversion in the band structure. The H-s, Sc-d, and C-p orbitals are involved in the band-inversion. The electronic structure of Sc 2 C(OH) 2 /AlN heterostructure is found to be topological since the topological invariant Z 2 =1. We suggest that a band inversion can be induced by contacting with any flat insulating polar surface that has no excess surface-charge. However, it is crucial that the MXene surface is not perturbed (e.g., by dangling bonds). As a proof of concept, we have investigated the electronic structure of Sc 2 C(OH) 2 adsorbed on a hydrogenated AlN surface and observed band inversion. The band dispersions of the adsorbed MXene are reminiscent of a Weyl semi-metal. The adsorption on a polar material is a facile method to induce a topological electronic structure in the Sc 2 C(OH) 2 MXene, which may be utilized in various device applications.

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KW - Surfaces and interfaces

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ER -

Facile mechanism to induce topological transition in MXene

Abstract

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Keywords

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