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Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties

In this study, the adsorption influence of two different metals, gallium (Ga) and arsenide (As) adatoms on the stabilities and electronic structure of single graphene layer has been systematically studied using first-principles pseudopotentials calculations within the framework of density functional...

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Main Authors: Abubakar, Shamsu, Rahman, Md. Mahmudur, Abdullahi, Yusuf Zuntu, Zainuddin, Hishamuddin, Muhida, Rifki, Setiyanto, Henry
Format: Article
Language:English
English
Published: American Scientific Publishers 2013
Online Access:http://psasir.upm.edu.my/id/eprint/30312/1/Effect%20of%20gallium%20and%20arsenide%20adsorbed%20on%20graphene.pdf
http://psasir.upm.edu.my/id/eprint/30312/
http://www.aspbs.com/graphene.htm
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spelling my.upm.eprints.303122015-09-10T02:42:13Z http://psasir.upm.edu.my/id/eprint/30312/ Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties Abubakar, Shamsu Rahman, Md. Mahmudur Abdullahi, Yusuf Zuntu Zainuddin, Hishamuddin Muhida, Rifki Setiyanto, Henry In this study, the adsorption influence of two different metals, gallium (Ga) and arsenide (As) adatoms on the stabilities and electronic structure of single graphene layer has been systematically studied using first-principles pseudopotentials calculations within the framework of density functional theory (DFT). The generalized gradient approximation used is PW91 exchange-correlation functional. The results of our calculations reveal that the adsorption of Ga atom on graphene resulted in electron transfer mainly from p-orbital of the Ga adatom to graphene and subsequently, altered the electronic state of graphene by shifting the Fermi level away from Dirac point, up to ∼1.5 eV. Meanwhile, the d-orbitals of Ga adatom have spin polarization at the Fermi level where the minority spin d-orbitals are unoccupied. The As adatom was found to have larger adsorption energy value on H, B and T sites of graphene compared to Ga adatom. Thus, we described this energy difference as a result of the bonding configurations between both Ga and As atoms with carbon in the graphene structure. While B-site favored the adsorption of arsenic adatom, we found that the most favored adsorption site for Ga adatom on graphene is above H-sites. American Scientific Publishers 2013 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/30312/1/Effect%20of%20gallium%20and%20arsenide%20adsorbed%20on%20graphene.pdf Abubakar, Shamsu and Rahman, Md. Mahmudur and Abdullahi, Yusuf Zuntu and Zainuddin, Hishamuddin and Muhida, Rifki and Setiyanto, Henry (2013) Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties. Graphene, 1 (2). pp. 78-85. ISSN 2167-275X; ESSN: 2167-2768 http://www.aspbs.com/graphene.htm 10.1166/graph.2013.1016 English
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
English
description In this study, the adsorption influence of two different metals, gallium (Ga) and arsenide (As) adatoms on the stabilities and electronic structure of single graphene layer has been systematically studied using first-principles pseudopotentials calculations within the framework of density functional theory (DFT). The generalized gradient approximation used is PW91 exchange-correlation functional. The results of our calculations reveal that the adsorption of Ga atom on graphene resulted in electron transfer mainly from p-orbital of the Ga adatom to graphene and subsequently, altered the electronic state of graphene by shifting the Fermi level away from Dirac point, up to ∼1.5 eV. Meanwhile, the d-orbitals of Ga adatom have spin polarization at the Fermi level where the minority spin d-orbitals are unoccupied. The As adatom was found to have larger adsorption energy value on H, B and T sites of graphene compared to Ga adatom. Thus, we described this energy difference as a result of the bonding configurations between both Ga and As atoms with carbon in the graphene structure. While B-site favored the adsorption of arsenic adatom, we found that the most favored adsorption site for Ga adatom on graphene is above H-sites.
format Article
author Abubakar, Shamsu
Rahman, Md. Mahmudur
Abdullahi, Yusuf Zuntu
Zainuddin, Hishamuddin
Muhida, Rifki
Setiyanto, Henry
spellingShingle Abubakar, Shamsu
Rahman, Md. Mahmudur
Abdullahi, Yusuf Zuntu
Zainuddin, Hishamuddin
Muhida, Rifki
Setiyanto, Henry
Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
author_facet Abubakar, Shamsu
Rahman, Md. Mahmudur
Abdullahi, Yusuf Zuntu
Zainuddin, Hishamuddin
Muhida, Rifki
Setiyanto, Henry
author_sort Abubakar, Shamsu
title Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
title_short Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
title_full Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
title_fullStr Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
title_full_unstemmed Effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
title_sort effect of gallium and arsenide adsorbed on graphene : a first-principles study on structural and electronic properties
publisher American Scientific Publishers
publishDate 2013
url http://psasir.upm.edu.my/id/eprint/30312/1/Effect%20of%20gallium%20and%20arsenide%20adsorbed%20on%20graphene.pdf
http://psasir.upm.edu.my/id/eprint/30312/
http://www.aspbs.com/graphene.htm
_version_ 1643830020639031296
score 13.211869

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