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Adsorption of vinazene molecule on graphene layer by computational approach

Graphene is a 2D nanomaterial sheet with considerably high charge carrier mobility and stable sp 2 hybrid structure but shows metallic behavior in pure form which limits its scope of advanced applications in semiconductor electronics industry. Adsorption is the process in which atoms, ions or molecu...

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Main Author: Zamri, Siti Najwa
Format: Thesis
Language:English
Published: 2017
Subjects:
QC Physics
Online Access:http://eprints.utm.my/id/eprint/81409/1/SitiNajwaZamriMFS2017.pdf
http://eprints.utm.my/id/eprint/81409/
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spelling my.utm.814092019-08-23T04:07:11Z http://eprints.utm.my/id/eprint/81409/ Adsorption of vinazene molecule on graphene layer by computational approach Zamri, Siti Najwa QC Physics Graphene is a 2D nanomaterial sheet with considerably high charge carrier mobility and stable sp 2 hybrid structure but shows metallic behavior in pure form which limits its scope of advanced applications in semiconductor electronics industry. Adsorption is the process in which atoms, ions or molecules from a substance adhere to the surface of the adsorbent and is considered to be a potential approach to band gap opening. In this study, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods are used to investigate the adsorption of 2-vinyl- 4,5-dicyanoimidazole (vinazene) molecule to a graphene layer to show its potential for the organic photovoltaic applications. The objectives of this project are to determine the energy bandgap, the adsorption energy and the optical properties of the optimized structure of the vinazene-graphene system. The structural and electronic properties of vinazene molecule were first calculated using the Gaussian 09 program, a DFT-based software. For the combined system, the electronic and optical properties were calculated at several vinazene-graphene separation distances (1.0-12.0 Å) using the Dmol3 program, a software that incorporates both the DFT and TD-DFT methods at the level of generalized gradient approximation (GGA). The results showed that the adsorption of the vinazene molecule to graphene layer has opened up the energy bandgap with calculated values in the range of 0.12-0.19 eV. As for the adsorption energy the results showed that there are stronger intermolecular forces at shorter separation distance which significantly increase the adsorption values. The absorption spectra of the vinazene-graphene system which were calculated using TD-DFT method however showed only slight differences when compared to those from the previous studies. Thus, these results concerning the energy band gap, adsorption energy, and the optical properties highlight the potential of the vinazene-graphene system for the organic photovoltaic applications and point to new avenues for further research on graphene. 2017 Thesis NonPeerReviewed application/pdf en http://eprints.utm.my/id/eprint/81409/1/SitiNajwaZamriMFS2017.pdf Zamri, Siti Najwa (2017) Adsorption of vinazene molecule on graphene layer by computational approach. Masters thesis, Universiti Teknologi Malaysia. http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:124842
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
language English
topic QC Physics
spellingShingle QC Physics
Zamri, Siti Najwa
Adsorption of vinazene molecule on graphene layer by computational approach
description Graphene is a 2D nanomaterial sheet with considerably high charge carrier mobility and stable sp 2 hybrid structure but shows metallic behavior in pure form which limits its scope of advanced applications in semiconductor electronics industry. Adsorption is the process in which atoms, ions or molecules from a substance adhere to the surface of the adsorbent and is considered to be a potential approach to band gap opening. In this study, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods are used to investigate the adsorption of 2-vinyl- 4,5-dicyanoimidazole (vinazene) molecule to a graphene layer to show its potential for the organic photovoltaic applications. The objectives of this project are to determine the energy bandgap, the adsorption energy and the optical properties of the optimized structure of the vinazene-graphene system. The structural and electronic properties of vinazene molecule were first calculated using the Gaussian 09 program, a DFT-based software. For the combined system, the electronic and optical properties were calculated at several vinazene-graphene separation distances (1.0-12.0 Å) using the Dmol3 program, a software that incorporates both the DFT and TD-DFT methods at the level of generalized gradient approximation (GGA). The results showed that the adsorption of the vinazene molecule to graphene layer has opened up the energy bandgap with calculated values in the range of 0.12-0.19 eV. As for the adsorption energy the results showed that there are stronger intermolecular forces at shorter separation distance which significantly increase the adsorption values. The absorption spectra of the vinazene-graphene system which were calculated using TD-DFT method however showed only slight differences when compared to those from the previous studies. Thus, these results concerning the energy band gap, adsorption energy, and the optical properties highlight the potential of the vinazene-graphene system for the organic photovoltaic applications and point to new avenues for further research on graphene.
format Thesis
author Zamri, Siti Najwa
author_facet Zamri, Siti Najwa
author_sort Zamri, Siti Najwa
title Adsorption of vinazene molecule on graphene layer by computational approach
title_short Adsorption of vinazene molecule on graphene layer by computational approach
title_full Adsorption of vinazene molecule on graphene layer by computational approach
title_fullStr Adsorption of vinazene molecule on graphene layer by computational approach
title_full_unstemmed Adsorption of vinazene molecule on graphene layer by computational approach
title_sort adsorption of vinazene molecule on graphene layer by computational approach
publishDate 2017
url http://eprints.utm.my/id/eprint/81409/1/SitiNajwaZamriMFS2017.pdf
http://eprints.utm.my/id/eprint/81409/
http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:124842
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score 13.211869

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