Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects

Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects

Defects can alter the properties of zigzag graphene nanoribbons (ZGNRs). A ZGNR segment containing 120 C atoms with pyridine (3NV-ZGNR) and porphyrin (4ND-ZGNR) defects was investigated with the aid of spin-unrestricted density functional theory (DFT). It is found out that the incorporation of pyrid...

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Main Author: Mananghaya, Michael R.
Format: text
Published: Animo Repository 2013
Subjects:
Chemical Engineering
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/12276
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Institution: De La Salle University
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-103732023-04-01T06:10:57Z Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects Mananghaya, Michael R. Defects can alter the properties of zigzag graphene nanoribbons (ZGNRs). A ZGNR segment containing 120 C atoms with pyridine (3NV-ZGNR) and porphyrin (4ND-ZGNR) defects was investigated with the aid of spin-unrestricted density functional theory (DFT). It is found out that the incorporation of pyridine and porphyrin defects resulted in half metallic behavior. The formation energies and electronic properties were also reported. The results provide comprehensive strategies in obtaining well-defined N-doped ZGNRs and realizing their novel intrinsic electronic and magnetic properties in the nonodevices. 2013-04-01T07:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/12276 Faculty Research Work Animo Repository Chemical Engineering
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Chemical Engineering
spellingShingle Chemical Engineering
Mananghaya, Michael R.
Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects
description Defects can alter the properties of zigzag graphene nanoribbons (ZGNRs). A ZGNR segment containing 120 C atoms with pyridine (3NV-ZGNR) and porphyrin (4ND-ZGNR) defects was investigated with the aid of spin-unrestricted density functional theory (DFT). It is found out that the incorporation of pyridine and porphyrin defects resulted in half metallic behavior. The formation energies and electronic properties were also reported. The results provide comprehensive strategies in obtaining well-defined N-doped ZGNRs and realizing their novel intrinsic electronic and magnetic properties in the nonodevices.
format text
author Mananghaya, Michael R.
author_facet Mananghaya, Michael R.
author_sort Mananghaya, Michael R.
title Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects
title_short Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects
title_full Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects
title_fullStr Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects
title_full_unstemmed Theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects
title_sort theoretical investigation of the electronic properties of zigzag graphene nanoribbons with pyridine and porphyrin-like defects
publisher Animo Repository
publishDate 2013
url https://animorepository.dlsu.edu.ph/faculty_research/12276
_version_ 1800918956783960064

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