Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method

A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a straightforward adaptation for molecules of the envelope-functi...

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Fecha de publicación:
2010
Institución:
Ministerio de Ciencia Tecnología e Innovación
Repositorio:
Repositorio Institucional de Minciencias
Idioma:
eng
OAI Identifier:
oai:repositorio.minciencias.gov.co:20.500.14143/21672
Acceso en línea:
https://repositorio.minciencias.gov.co/handle/20.500.14143/21672
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Electrónica cuántica
Química física
Números cuánticos
Análisis de sistemas
Modelos matemáticos -- Algoritmos
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http://purl.org/coar/access_right/c_f1cf
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network_name_str Repositorio Institucional de Minciencias
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spelling Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital methodElectrónica cuánticaQuímica físicaNúmeros cuánticosAnálisis de sistemasModelos matemáticos -- AlgoritmosA strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a straightforward adaptation for molecules of the envelope-function approximation widely used in solid-state physics. Such strategy relies on the construction of pi-conjugated periodic block copolymers from well-characterized parent polymers, in such a way that the above-mentioned electronic parameters can be predicted from the lengths of the blocks. Illustrative calculations for prototypical (PPP_x-PDA_y)_n superlattices demonstrate the plausibility of the strategy and the advantages of the computational implementation used.Departamento Administrativo de Ciencia, Tecnología e Innovación [CO] Colciencias1106-452-21296Control cuántico de las propiedades electrónicas y de espín en nanoestructuras inorgánicas, orgánicas y biológicasno2018-08-06T17:51:34Z2018-08-06T17:51:34Z2010-03info:eu-repo/date/embargoEnd/2024-01-31Artículo científicoinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb1pdf8 páginasapplication/pdfhttps://repositorio.minciencias.gov.co/handle/20.500.14143/2167210.1002/qua.22715International Journal of Quantum Chemistry; Vol. 110; (2010); pp. 2532-2540Contiene 4 referencias bibliográficas. Véase el documento adjuntoengControl cuántico de las propiedades electrónicas y de espín en nanoestructuras inorgánicas, orgánicas y biológicas. La publicación completa está disponible en : <a href="http://repositorio.colciencias.gov.co:80/handle/11146/18424" target="blank">http://repositorio.colciencias.gov.co:80/handle/11146/18424</a>http://purl.org/coar/access_right/c_f1cfMujica Martínez, Cesar A.Arce Clavijo, Julio Césaroai:repositorio.minciencias.gov.co:20.500.14143/216722023-11-29T17:33:09Z
dc.title.none.fl_str_mv Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
title Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
spellingShingle Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
Electrónica cuántica
Química física
Números cuánticos
Análisis de sistemas
Modelos matemáticos -- Algoritmos
title_short Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
title_full Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
title_fullStr Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
title_full_unstemmed Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
title_sort Mini-bandstructure tailoring in pi-conjugated periodic block copolymers using the envelope crystalline-orbital method
dc.subject.none.fl_str_mv Electrónica cuántica
Química física
Números cuánticos
Análisis de sistemas
Modelos matemáticos -- Algoritmos
topic Electrónica cuántica
Química física
Números cuánticos
Análisis de sistemas
Modelos matemáticos -- Algoritmos
description A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a straightforward adaptation for molecules of the envelope-function approximation widely used in solid-state physics. Such strategy relies on the construction of pi-conjugated periodic block copolymers from well-characterized parent polymers, in such a way that the above-mentioned electronic parameters can be predicted from the lengths of the blocks. Illustrative calculations for prototypical (PPP_x-PDA_y)_n superlattices demonstrate the plausibility of the strategy and the advantages of the computational implementation used.
publishDate 2010
dc.date.none.fl_str_mv 2010-03
2018-08-06T17:51:34Z
2018-08-06T17:51:34Z
info:eu-repo/date/embargoEnd/2024-01-31
dc.type.none.fl_str_mv Artículo científico
info:eu-repo/semantics/article
dc.type.coarversion.fl_str_mv http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_2df8fbb1
dc.identifier.none.fl_str_mv https://repositorio.minciencias.gov.co/handle/20.500.14143/21672
10.1002/qua.22715
url https://repositorio.minciencias.gov.co/handle/20.500.14143/21672
identifier_str_mv 10.1002/qua.22715
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Control cuántico de las propiedades electrónicas y de espín en nanoestructuras inorgánicas, orgánicas y biológicas. La publicación completa está disponible en : <a href="http://repositorio.colciencias.gov.co:80/handle/11146/18424" target="blank">http://repositorio.colciencias.gov.co:80/handle/11146/18424</a>
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_f1cf
rights_invalid_str_mv http://purl.org/coar/access_right/c_f1cf
dc.format.none.fl_str_mv pdf
8 páginas
application/pdf
dc.source.none.fl_str_mv International Journal of Quantum Chemistry; Vol. 110; (2010); pp. 2532-2540
Contiene 4 referencias bibliográficas. Véase el documento adjunto
institution Ministerio de Ciencia Tecnología e Innovación
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1860676501301624832

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