Details

Autor(en) / Beteiligte

• Mujica-Martínez, C. A.
• Arce, J. C.

Titel

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

Ist Teil von

• International journal of quantum chemistry, 2010-11, Vol.110 (13), p.2532-2540

Ort / Verlag

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

Erscheinungsjahr

2010

Link zum Volltext

Quelle

Wiley Online Library

Beschreibungen/Notizen

• 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 π‐conjugated periodic block copolymers from well‐characterized parent polymers, in such a way that the aforementioned electronic parameters can be predicted from the lengths of the blocks. Illustrative calculations for prototypical (PPPx‐PDAy)n superlattices demonstrate the plausibility of the strategy and the advantages of the computational implementation used. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2532–2540, 2010