Abstract
Donor-acceptor π-conjugated copolymers are of interest for a wide range of electronic applications, including field-effect transistors and solar cells. Here, we present a density functional theory (DFT) study of the impact of varying the conjugation pathway on the geometric, electronic, and optical properties of donor-acceptor systems. We consider both linear ("in series"), traditional conjugation among the donor-acceptor moieties versus structures where the acceptor units are appended orthogonally to the linear, donor-only conjugated backbone. Long-range-corrected hybrid functionals are used in the investigation with the values of the tuned long-range separation parameters providing an estimate of the extent of conjugation as a function of the oligomer architecture. Considerable differences in the electronic and optical properties are determined as a function of the nature of the conjugation pathway, features that should be taken into account in the design of donor-acceptor copolymers.
Original language | English (US) |
---|---|
Pages (from-to) | 8873-8879 |
Number of pages | 7 |
Journal | J. Mater. Chem. C |
Volume | 2 |
Issue number | 42 |
DOIs | |
State | Published - 2014 |
ASJC Scopus subject areas
- General Chemistry
- Materials Chemistry