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-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.

• 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
• License: http://purl.org/coar/access_right/c_f1cf