Proceedings of the 2015 International conference on Applied Science and Engineering Innovation

The electronic properties of Aurum-doped with both-edge narrow armchair graphene nanoribbons

Authors
Weihua Wang, Cuilan Zhao, Peifang Li
Corresponding Author
Weihua Wang
Available Online May 2015.
DOI
10.2991/asei-15.2015.135How to use a DOI?
Keywords
Both-edge Au-doped armchair graphene nanoribbons; charge density; electronic energy band structure; project density of states
Abstract

The charge density, electronic energy band structure and density of states of Au-doped armchair graphene nanoribbons (AGNRs) with both-edge are investigated using the local density approximation based on density function theory. Our results indicate the charge density is transferred and mainly located on the Au atoms. The formation energy of Au-doped AGNRs is calculated for one-edge, both-edge and centre. So we predict that one-edge Au-doped AGNRs is an energetically favorable practice. The energy band structure shows extra bands at near Fermi level in the valence band, which is cause to promote conductivity. The project density of states is calculated and reveals that the localization and hybridization between C-2p, Au-6s, 6p,5d and H-1s electronic states are much stronger in the valence band and the conduction band group. A localization state is induced due to the absence of the bonding charge between Au and H atoms, which contributes to H-1s electronic states at -0.21 eV near the Fermi level. It causes Fermi level is crossed by the conduction band to make becoming metallic.

Copyright
© 2015, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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Volume Title
Proceedings of the 2015 International conference on Applied Science and Engineering Innovation
Series
Advances in Engineering Research
Publication Date
May 2015
ISBN
978-94-62520-94-3
ISSN
2352-5401
DOI
10.2991/asei-15.2015.135How to use a DOI?
Copyright
© 2015, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Cite this article

TY  - CONF
AU  - Weihua Wang
AU  - Cuilan Zhao
AU  - Peifang Li
PY  - 2015/05
DA  - 2015/05
TI  - The electronic properties of Aurum-doped with both-edge narrow armchair graphene nanoribbons
BT  - Proceedings of the 2015 International conference on Applied Science and Engineering Innovation
PB  - Atlantis Press
SP  - 710
EP  - 713
SN  - 2352-5401
UR  - https://doi.org/10.2991/asei-15.2015.135
DO  - 10.2991/asei-15.2015.135
ID  - Wang2015/05
ER  -