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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| Format: | text |
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Animo Repository
2013
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| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/12276 |
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| Institution: | De La Salle University |
| Summary: | 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. |
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