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Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

Doping with nitrogen atom is an effective way to modify the electronic and magnetic properties of graphene. In this paper, we studied the effect of the number of dopant atoms on the electronic and magnetic properties of the two most common nitrogen bond configurations in N-doped graphene, that is, g...

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Autores principales: Yutomo, Erik Bhekti, Noor, Fatimah Arofiati, Winata, Toto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033507/
https://www.ncbi.nlm.nih.gov/pubmed/35480933
http://dx.doi.org/10.1039/d1ra01095f
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author Yutomo, Erik Bhekti
Noor, Fatimah Arofiati
Winata, Toto
author_facet Yutomo, Erik Bhekti
Noor, Fatimah Arofiati
Winata, Toto
author_sort Yutomo, Erik Bhekti
collection PubMed
description Doping with nitrogen atom is an effective way to modify the electronic and magnetic properties of graphene. In this paper, we studied the effect of the number of dopant atoms on the electronic and magnetic properties of the two most common nitrogen bond configurations in N-doped graphene, that is, graphitic and pyridinic, using density functional theory (DFT). We found that the formation of graphitic and pyridinic configurations can initiate the transition of the electronic properties of graphene from semimetal to metal with n-type conductivity for the graphitic configuration and p-type conductivity for the pyridinic configuration. The formation of a bandgap-like structure was observed in both configurations. The bandgap increased with the increase in the number of dopant atoms. We also observed that the formation of graphitic configuration did not cause a transition to the magnetic properties of graphene even though the number of dopant atoms was increased. In the pyridinic configuration, the increase in the number of dopant atoms caused graphene to be paramagnetic, with the remarkable total magnetic moment of 0.400 μ(B) per cell in the pyridinic-N(3) model. This study provides a deeper understanding of the modification of electronic and magnetic properties of N-doped graphene by controlling the bond configuration and the number of nitrogen dopants.
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spelling pubmed-90335072022-04-26 Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study Yutomo, Erik Bhekti Noor, Fatimah Arofiati Winata, Toto RSC Adv Chemistry Doping with nitrogen atom is an effective way to modify the electronic and magnetic properties of graphene. In this paper, we studied the effect of the number of dopant atoms on the electronic and magnetic properties of the two most common nitrogen bond configurations in N-doped graphene, that is, graphitic and pyridinic, using density functional theory (DFT). We found that the formation of graphitic and pyridinic configurations can initiate the transition of the electronic properties of graphene from semimetal to metal with n-type conductivity for the graphitic configuration and p-type conductivity for the pyridinic configuration. The formation of a bandgap-like structure was observed in both configurations. The bandgap increased with the increase in the number of dopant atoms. We also observed that the formation of graphitic configuration did not cause a transition to the magnetic properties of graphene even though the number of dopant atoms was increased. In the pyridinic configuration, the increase in the number of dopant atoms caused graphene to be paramagnetic, with the remarkable total magnetic moment of 0.400 μ(B) per cell in the pyridinic-N(3) model. This study provides a deeper understanding of the modification of electronic and magnetic properties of N-doped graphene by controlling the bond configuration and the number of nitrogen dopants. The Royal Society of Chemistry 2021-05-21 /pmc/articles/PMC9033507/ /pubmed/35480933 http://dx.doi.org/10.1039/d1ra01095f Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Yutomo, Erik Bhekti
Noor, Fatimah Arofiati
Winata, Toto
Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study
title Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study
title_full Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study
title_fullStr Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study
title_full_unstemmed Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study
title_short Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study
title_sort effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic n-doped graphene – a density-functional study
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033507/
https://www.ncbi.nlm.nih.gov/pubmed/35480933
http://dx.doi.org/10.1039/d1ra01095f
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AT noorfatimaharofiati effectofthenumberofnitrogendopantsontheelectronicandmagneticpropertiesofgraphiticandpyridinicndopedgrapheneadensityfunctionalstudy
AT winatatoto effectofthenumberofnitrogendopantsontheelectronicandmagneticpropertiesofgraphiticandpyridinicndopedgrapheneadensityfunctionalstudy