Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene
We report a computational comparative study of the ground and excited states properties of graphene nanoribbons, analyzing the case of coronene (C _24 H _12 ) and ovalene (C _32 H _14 ) and their silicon-atoms substituted counterparts with single, double and triple atomic insertions. We used density...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2018-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/aae7f0 |
| _version_ | 1797750553989611520 |
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| author | P Mocci R Cardia G Cappellini |
| author_facet | P Mocci R Cardia G Cappellini |
| author_sort | P Mocci |
| collection | DOAJ |
| description | We report a computational comparative study of the ground and excited states properties of graphene nanoribbons, analyzing the case of coronene (C _24 H _12 ) and ovalene (C _32 H _14 ) and their silicon-atoms substituted counterparts with single, double and triple atomic insertions. We used density functional theory (DFT) and time-dependent DFT to quantify the effects on the electronic and optical properties as a result of the chemical modifications. In particular, we compared ground-state total energies, electron affinities, ionization energies, fundamental gaps and optical absorption spectra, between the original systems and each substituted one. For both the molecules, we observed a general reduction of the fundamental gap after chemical modification. Concerning the optical properties, therefore, we observed a redshift of the optical onset in all the cases; in particular, we have found that, in one ovalene and coronene trimer-substituted configuration, the absorption edge takes place in the IR. |
| first_indexed | 2024-03-12T16:34:25Z |
| format | Article |
| id | doaj.art-5c57f65fa95a4fe19f27520f9911350f |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:34:25Z |
| publishDate | 2018-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-5c57f65fa95a4fe19f27520f9911350f2023-08-08T14:56:17ZengIOP PublishingNew Journal of Physics1367-26302018-01-01201111300810.1088/1367-2630/aae7f0Si-atoms substitutions effects on the electronic and optical properties of coronene and ovaleneP Mocci0R Cardia1G Cappellini2Department of Physics, University of Cagliari , Monserrato (CA), ItalyDepartment of Physics, University of Cagliari , Monserrato (CA), ItalyDepartment of Physics, University of Cagliari , Monserrato (CA), ItalyWe report a computational comparative study of the ground and excited states properties of graphene nanoribbons, analyzing the case of coronene (C _24 H _12 ) and ovalene (C _32 H _14 ) and their silicon-atoms substituted counterparts with single, double and triple atomic insertions. We used density functional theory (DFT) and time-dependent DFT to quantify the effects on the electronic and optical properties as a result of the chemical modifications. In particular, we compared ground-state total energies, electron affinities, ionization energies, fundamental gaps and optical absorption spectra, between the original systems and each substituted one. For both the molecules, we observed a general reduction of the fundamental gap after chemical modification. Concerning the optical properties, therefore, we observed a redshift of the optical onset in all the cases; in particular, we have found that, in one ovalene and coronene trimer-substituted configuration, the absorption edge takes place in the IR.https://doi.org/10.1088/1367-2630/aae7f02D systemsclusterstime dependent density functional theory (TDDFT) |
| spellingShingle | P Mocci R Cardia G Cappellini Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene New Journal of Physics 2D systems clusters time dependent density functional theory (TDDFT) |
| title | Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene |
| title_full | Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene |
| title_fullStr | Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene |
| title_full_unstemmed | Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene |
| title_short | Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene |
| title_sort | si atoms substitutions effects on the electronic and optical properties of coronene and ovalene |
| topic | 2D systems clusters time dependent density functional theory (TDDFT) |
| url | https://doi.org/10.1088/1367-2630/aae7f0 |
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