Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study
ABSTRACT: First-principles many-body theory and time-dependent density functional theory were used to study the dimension effects on the band alignment and optical properties of s-triazine and graphitic C3N4. The inclusion of quasiparticle corrections is very important to describe the quantum confin...
- Autores:
-
Espinosa García, William Fernando
Osorio Guillén, Jorge Mario
Graca Araujo, Carlos Moyses
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2017
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- eng
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/13063
- Acceso en línea:
- http://hdl.handle.net/10495/13063
- Palabra clave:
- Densidad
Density
Alineación de banda dependiente
Nitruro de carbono grafítico
Efectos excitónicos
http://aims.fao.org/aos/agrovoc/c_2186
- Rights
- openAccess
- License
- http://creativecommons.org/licenses/by/2.5/co/
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| dc.title.spa.fl_str_mv |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study |
| title |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study |
| spellingShingle |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study Densidad Density Alineación de banda dependiente Nitruro de carbono grafítico Efectos excitónicos http://aims.fao.org/aos/agrovoc/c_2186 |
| title_short |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study |
| title_full |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study |
| title_fullStr |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study |
| title_full_unstemmed |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study |
| title_sort |
Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study |
| dc.creator.fl_str_mv |
Espinosa García, William Fernando Osorio Guillén, Jorge Mario Graca Araujo, Carlos Moyses |
| dc.contributor.author.none.fl_str_mv |
Espinosa García, William Fernando Osorio Guillén, Jorge Mario Graca Araujo, Carlos Moyses |
| dc.contributor.researchgroup.spa.fl_str_mv |
Grupo Estado Sólido |
| dc.subject.agrovoc.none.fl_str_mv |
Densidad Density |
| topic |
Densidad Density Alineación de banda dependiente Nitruro de carbono grafítico Efectos excitónicos http://aims.fao.org/aos/agrovoc/c_2186 |
| dc.subject.proposal.spa.fl_str_mv |
Alineación de banda dependiente Nitruro de carbono grafítico |
| dc.subject.proposal.none.fl_str_mv |
Efectos excitónicos |
| dc.subject.agrovocuri.none.fl_str_mv |
http://aims.fao.org/aos/agrovoc/c_2186 |
| description |
ABSTRACT: First-principles many-body theory and time-dependent density functional theory were used to study the dimension effects on the band alignment and optical properties of s-triazine and graphitic C3N4. The inclusion of quasiparticle corrections is very important to describe the quantum confinement and the enhancement of the electron–electron (e–e) interaction. The calculated quasiparticle gaps range from 4.0 eV (monolayer) to 3.21 eV (tetralayer). The position of the valence band maxima is found to be almost constant, whereas the conduction band minima show a strong quantum confinement effect with a variation of 0.7 eV respective to the bulk structure. The calculated frequency-dependent imaginary part of the dielectric function using the Bethe–Salpeter equation shows prominent excitonic effects, where there is a strong redistribution of the spectral weight to lower photon energies in the ultraviolet frequencies where the major part of the absorption occurs. On the other hand, a less intense excitonic absorption in the visible region is due to light polarization perpendicular to the surface plane. In contrast, time-dependent density functional theory also shows a redistribution of the spectral weight in the ultraviolet but it fails to describe the excitonic features in the visible region. |
| publishDate |
2017 |
| dc.date.issued.none.fl_str_mv |
2017 |
| dc.date.accessioned.none.fl_str_mv |
2020-01-11T20:41:29Z |
| dc.date.available.none.fl_str_mv |
2020-01-11T20:41:29Z |
| dc.type.spa.fl_str_mv |
Artículo de investigación |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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https://purl.org/redcol/resource_type/ART |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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info:eu-repo/semantics/article |
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info:eu-repo/semantics/publishedVersion |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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Espinosa-García, W. F., Osorio-Guillén, J. M., & Graca-Araujo, C. M. (2017). Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study. RSC Advances. (71), 44997-45002. https://doi.org/10.1039/C7RA07134e |
| dc.identifier.uri.none.fl_str_mv |
http://hdl.handle.net/10495/13063 |
| dc.identifier.doi.none.fl_str_mv |
10.1039/c7ra07134e |
| dc.identifier.eissn.none.fl_str_mv |
2046-2069 |
| identifier_str_mv |
Espinosa-García, W. F., Osorio-Guillén, J. M., & Graca-Araujo, C. M. (2017). Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study. RSC Advances. (71), 44997-45002. https://doi.org/10.1039/C7RA07134e 10.1039/c7ra07134e 2046-2069 |
| url |
http://hdl.handle.net/10495/13063 |
| dc.language.iso.spa.fl_str_mv |
eng |
| language |
eng |
| dc.relation.citationendpage.spa.fl_str_mv |
45002 |
| dc.relation.citationissue.spa.fl_str_mv |
71 |
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44997 |
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2017 |
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RSC Advances |
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http://creativecommons.org/licenses/by/2.5/co/ |
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https://creativecommons.org/licenses/by/4.0/ |
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Atribución 2.5 Colombia (CC BY 2.5 CO) |
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info:eu-repo/semantics/openAccess |
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Royal Society of Chemistry |
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Reino Unido |
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Espinosa García, William FernandoOsorio Guillén, Jorge MarioGraca Araujo, Carlos MoysesGrupo Estado Sólido2020-01-11T20:41:29Z2020-01-11T20:41:29Z2017Espinosa-García, W. F., Osorio-Guillén, J. M., & Graca-Araujo, C. M. (2017). Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study. RSC Advances. (71), 44997-45002. https://doi.org/10.1039/C7RA07134ehttp://hdl.handle.net/10495/1306310.1039/c7ra07134e2046-2069ABSTRACT: First-principles many-body theory and time-dependent density functional theory were used to study the dimension effects on the band alignment and optical properties of s-triazine and graphitic C3N4. The inclusion of quasiparticle corrections is very important to describe the quantum confinement and the enhancement of the electron–electron (e–e) interaction. The calculated quasiparticle gaps range from 4.0 eV (monolayer) to 3.21 eV (tetralayer). The position of the valence band maxima is found to be almost constant, whereas the conduction band minima show a strong quantum confinement effect with a variation of 0.7 eV respective to the bulk structure. The calculated frequency-dependent imaginary part of the dielectric function using the Bethe–Salpeter equation shows prominent excitonic effects, where there is a strong redistribution of the spectral weight to lower photon energies in the ultraviolet frequencies where the major part of the absorption occurs. On the other hand, a less intense excitonic absorption in the visible region is due to light polarization perpendicular to the surface plane. In contrast, time-dependent density functional theory also shows a redistribution of the spectral weight in the ultraviolet but it fails to describe the excitonic features in the visible region.COL0008138application/pdfengRoyal Society of ChemistryReino Unidohttp://creativecommons.org/licenses/by/2.5/co/https://creativecommons.org/licenses/by/4.0/Atribución 2.5 Colombia (CC BY 2.5 CO)info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory studyArtículo de investigaciónhttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARThttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionDensidadDensityAlineación de banda dependienteNitruro de carbono grafíticoEfectos excitónicoshttp://aims.fao.org/aos/agrovoc/c_21864500271449972017RSC AdvancesPublicationCC-LICENSElicense_urllicense_urlArtículo de investigacióntext/plain; 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