Structure and optical bandgap relationship of π-conjugated systems.

ABSTRACT: In bulk heterojunction photovoltaic systems both the open-circuit voltage as well as the short-circuit current, and hence the power conversion efficiency, are dependent on the optical bandgap of the electron-donor material. While first-principles methods are computationally intensive, simpler model Hamiltonian approaches typically suffer from one or more flaws: inability to optimize the geometries for their own input; absence of general, transferable parameters; and poor performance for non-planar systems. We introduce a set of new and revised parameters for the adapted Su-Schrieffer-Heeger (aSSH) Hamiltonian, which is capable of optimizing geometries, along with rules for applying them to any [Formula: see text]-conjugated system containing C, N, O, or S, including non-planar systems. The

SUBMITTER: Botelho AL 

PROVIDER: S-EPMC3908919 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature