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...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2010
- Institución:
- Minciencias
- Repositorio:
- Repositorio 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
- Palabra clave:
- Electrónica cuántica
Química física
Números cuánticos
Análisis de sistemas
Modelos matemáticos -- Algoritmos
- Rights
- License
- http://purl.org/coar/access_right/c_f1cf
| Summary: | 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. |
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