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HL: Fachverband Halbleiterphysik

HL 72: Poster Session: Si-based Photovoltaics / Inorganic Photovoltaics / Structure and Transport in Organic Photovoltaics / Organic Semiconductors

HL 72.16: Poster

Mittwoch, 28. März 2012, 16:00–19:00, Poster D

Developing coarse-grained force-fields for semiconducting polymers — •Sergii Donets, Anton Pershin, and Stephan A. Baeurle — Institut für Physikalische und Theoretische Chemie, Universität Regensburg, D-93040 Regensburg

Semiconducting polymers have been extensively studied in the past few years due to their great potential in the solar-cell technology. Typical polymer solar cells are composed of a p-type layer for hole transport and an n-type layer for electron transport. Their perfomance is strongly dependent on the bulk heterojunction morphology, which consists of an interpenetrating network of donor and acceptor phases. In this regard computer simulation techniques can represent a powerful tool to optimize the relationship between their structural characteristics and their photovoltaic efficiency. To cope with large system sizes and lengthy equilibration times, we make use in this work of coarse-graining (CG) procedures, in which the many-particle system described at atomistic resolution is mapped onto a similar system with smaller number of degrees of freedom. To derive a suitable force-field, we use the iterative Boltzmann inversion method by iteratively refining the interaction between CG-beads, until the reference structural distributions are reproduced.