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139938

ICMMS-2: First principles investigation of electronic properties of graphene doped with Al and N atoms

Article

Last updated: 01 Jan 2025

Subjects

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Tags

Inorganic chemistry

Abstract

The geometry optimizations and electronic structure calculations were performed for graphene sheet doped with aluminium (Al) and nitrogen (N). The effect of doping has been examined by changing the concentrations of dopants from 2 % (one atom of the dopant in 50 host atoms) to 12 % (six dopant atoms in 50 host atoms). All the calculations have been performed by using the Burai Graphical user interface that used the Quantum Espresso code based on density functional theory, plane waves, and pseudo potentials. By Al and N doping, p-type and n-type doping are induced respectively in the graphene sheet. The results showed that the planar structure of the graphene sheet remains unaffected on doping. However, the electronic properties were changed from semimetal to semiconductor with an increasing number of dopants. These interesting results provide the possibility of tuning the bandgap of graphene as required and therefore extend its application in electronic devices.

DOI

10.21608/ejchem.2021.55845.3180

Keywords

Graphene, Graphene derivatives, DFT, Electronic properties, Band gap energy, Density of states

Authors

First Name

Elham A.

Last Name

Mohamed

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain shams University, 11757, Cairo, Egypt.

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City

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Orcid

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First Name

Afnan Z.

Last Name

Mohamed

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain shams University, 11757, Cairo, Egypt.

Email

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City

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Orcid

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First Name

Fadl M.

Last Name

Abou El-Ela

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain shams University, 11757, Cairo, Egypt.

Email

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City

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Orcid

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First Name

Samy H.

Last Name

Aly

MiddleName

-

Affiliation

Physics Department, Faculty of Science, Damietta University, New Damietta, Egypt.

Email

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City

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Orcid

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Volume

64

Article Issue

3

Related Issue

21851

Issue Date

2021-03-01

Receive Date

2020-12-30

Publish Date

2021-03-01

Page Start

1,117

Page End

1,123

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_139938.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=139938

Order

3

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

ICMMS-2: First principles investigation of electronic properties of graphene doped with Al and N atoms

Details

Type

Article

Created At

22 Jan 2023