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256806

Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Physical chemistry

Abstract

In the present study, we investigate the structural, electronic, and optical properties of pure and doped boron-nitride (BN) nano-systems using density functional theory (DFT) simulations. Metal dopant C, Ni and Cu were introduced. Structural properties, such as bond length and formation energy, were observed, and the bond lengths were found to agree with experimental results previously reported in the literature. The metal atoms in the metal-doped BN nanosystem were shown to have a direct effect on the nature of the surface. The calculated formation energies show that the stability of the BN nanosystem is enhanced upon metallic doping, as clearly shown in the case of Ni-doped boron nitride (NiBN). The metal dopant is found to reduce the energy gap and enhance overall electrical conductivity. UV-Visible spectrum calculations show that the metal atom causes a red-shift in the spectrum towards the red wavelengths. Open-circuit voltage (VOC) calculation shows that Ni-doping of BN enhances the VOC by 420 meV with respect to pristine BN, thereby confirming the positive impact of the dopant Ni on the two-dimensional h-BN surface and consequent possible usefulness in optoelectronics.

DOI

10.21608/ejchem.2022.130936.5763

Keywords

DFT, Boron-Nitride, Open Voltaic Circuit, Molecular orbitals, UV-visible

Authors

First Name

Qasim

Last Name

Kadhim

MiddleName

Shakir

Affiliation

Babylon/Hila/Street 40 Babylon/Hila/Street 80 Babylon

Email

basic.qasim.shakir@uobabylon.edu.iq

City

HILA

Orcid

0000-0002-5254-4830

First Name

Rabab

Last Name

Abdoon

MiddleName

Saadoon

Affiliation

University of Babylon-Collage of Science-Physics Department-Babylon-Iraq.

Email

sr614@yahoo.com

City

-

Orcid

-

First Name

Halla

Last Name

Mohammed

MiddleName

T.

Affiliation

Anesthesia Techniques Department, Al-Mustaqbal University College, Iraq.

Email

dhargham.hasoon@student.uobabylon.edu.iq

City

-

Orcid

-

First Name

Ahmed

Last Name

Abbas

MiddleName

S.

Affiliation

University of Babylon-Collage of Science-Chemistry Department-Babylon-Iraq.

Email

sci.ahmed.saadoon@yobabylon.edu.iq

City

-

Orcid

-

First Name

Mohammed

Last Name

Al-Seady

MiddleName

A.

Affiliation

Department of Physics-Collage of Science-University of Babylon-Hilla-Iraq

Email

wellmsc@gmail.com

City

Babel

Orcid

0000000236328820

First Name

Gergely

Last Name

Nagy

MiddleName

-

Affiliation

ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner Utca 3, Szeged, Hungary; Department of Physics, University of Szeged, Szeged, Hungary.

Email

hsnm18297@gmail.com

City

-

Orcid

-

First Name

Hayder

Last Name

Abduljalil

MiddleName

M.

Affiliation

Department of Physics, College of Science, University of Babylon, Iraq.

Email

hayder_abduljalil@yahoo.com

City

-

Orcid

-

First Name

Noor Al-Huda

Last Name

Saleh

MiddleName

-

Affiliation

Department of Medical Physics, Al-Mustaqbal University College, Babylon, Iraq

Email

muhammad.alsaadi@uobabylon.edu.iq

City

-

Orcid

-

First Name

Mousumi

Last Name

Kahaly

MiddleName

Upadhyay

Affiliation

ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner Utca 3, Szeged, Hungary Department of Physics, University of Szeged, Szeged, Hungary

Email

mousumi.upadhyaykahaly@eli-alps.hu

City

-

Orcid

-

Volume

65

Article Issue

13

Related Issue

37459

Issue Date

2022-12-01

Receive Date

2022-04-01

Publish Date

2022-12-01

Page Start

745

Page End

752

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 65_Issue 13_Pages 745-752.pdf

PDF . 554.1kB

Link

https://ejchem.journals.ekb.eg/article_256806.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=256806

Order

256,806

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

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

MainTitle

Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

Details

Type

Article

Created At

22 Jan 2023