# First-principles investigation on potential profile induced in graphene by surface and edge metal contacts

https://mdr.nims.go.jp/datasets/53ca516e-427d-469c-a7af-537ab2d5528c

## File

- [Manuscript_revised_with_figures_20240326_投稿.pdf](https://mdr.nims.go.jp/filesets/60ff8bd1-7ea9-4675-aaeb-afce97096f71/download) ([Detail](https://mdr.nims.go.jp/filesets/60ff8bd1-7ea9-4675-aaeb-afce97096f71.md))

## Id

53ca516e-427d-469c-a7af-537ab2d5528c

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-20T05:35:20.896712Z

## Updated at

2025-05-16T23:30:23.734714Z

## Published at

2025-05-16T23:20:48.823455Z

## Doi

https://doi.org/10.48505/nims.4710

## First published url

https://doi.org/10.35848/1347-4065/ad3ed2

## Date published

2024-05-01

## Recorded date published

2024-5-1

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: First-principles investigation on potential profile induced in graphene by
    surface and edge metal contacts
  title_type: original
  lang: en

## Description

- description: To utilize graphene as an electronic device graphene has to be brought
    into contact with a metal electrode and the metal contact has a significant impact
    on the characteristics of the device. We have investigated the potential profile
    induced in graphene layer by metal contacts, which describes how charges are redistributed
    between metal and graphene in order to eliminate the difference in work function
    between them, by using firstprinciples calculations. It is found that the potential
    profiles are much different between surface and edge contact metal/graphene junctions.
    For surface contacts the potential profile is significantly influenced by Pauli
    exclusion interactions and bond formation between metal and graphene. On the other
    hand, the edge contacts lack Pauli exclusion interactions and the non-graphene-like
    metallic states of C atoms near the metal edges, which are induced by bond formation,
    are suggested to have a major effect on eliminating the work function difference.
  description_type: abstract
  lang: und

## Creator

- name: Takahisa Ohno
  role: author
  orcid: https://orcid.org/0000-0001-8559-4220
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Nobuo Tajima
  role: author
  orcid: https://orcid.org/0000-0002-4727-7176
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Jun Nara
  role: author
  orcid: https://orcid.org/0000-0002-0486-2981
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: IOP Publishing

## Managing organization



## Keyword

- subject: Graphene
  schema: not_defined

## Rights

- description: "© 2024 The Japan Society of Applied Physics<br>\r\nThis is an author-created,
    un-copyedited version of an article accepted for publication/published\r\nin Japanese
    Journal of Applied Physics. IOP Publishing Ltd is not responsible for any errors
    or omissions in this version of the manuscript or　any version derived from it.
    The Version of Record is available online at https://doi.org/10.35848/1347-4065/ad3ed2."
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2024-05-17
end_date: 2025-05-17

## Journal

- title: Japanese Journal of Applied Physics
  issn: '13474065'
  volume: '63'
  issue: '5'
  article_number: '051004'

## Conference



## Related item



## Funding

- identifier: JPJ004596
  funder_name: 防衛装備庁
  description: 二次元機能性原子薄膜を用いた革新的赤外線センサの研究

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## Fileset

- id: 60ff8bd1-7ea9-4675-aaeb-afce97096f71
  filename: Manuscript_revised_with_figures_20240326_投稿.pdf
  content_type: application/pdf
  size: 2370189
  md5: f3b84a83352b0fd7e38675f103135903

## Thumbnail

fileset_id: 60ff8bd1-7ea9-4675-aaeb-afce97096f71
filename: Manuscript_revised_with_figures_20240326_投稿.pdf