Light-harvesting capabilities of low band gap donor-acceptor polymers

Hedström, SvanteLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH (author)

A series of nine donor-acceptor polymers, including three new and six polymers from previous work, have been investigated experimentally and theoretically. The investigation focuses on narrow band gaps and strong absorptions of the polymers, where experimentally determined first peak absorption energies range from 1.8 to 2.3 eV, and peak absorption coefficients vary between 19-67 L g(-1) cm(-1). An overall assessment of each polymer's light-harvesting capability is made, and related to the chemical structure. Oligomer calculations using density functional theory are extrapolated to obtain size-converged polymer properties, and found to reproduce the experimental absorption trends well. Accurate theoretical predictions of absorption energies to within 0.06 eV of experiments, and absorption strength to within 12%, are obtained through the introduction of an empirical correction scheme. The computational and experimental results provide insight for the design of polymers with efficient absorption, concerning the intrinsic properties of the constituent units and the use of bulky side-groups.

Henriksson, Patrik,1983Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)k02hepa (author)
Wang, Ergang,1981Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)ergang (author)
Andersson, Mats,1966Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)matsand (author)
Persson, PetterLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)chem-ppn (author)
BeräkningskemiEnheten för fysikalisk och teoretisk kemi (creator_code:org_t)

In:Physical Chemistry Chemical Physics: Royal Society of Chemistry (RSC)16:45, s. 24853-248651463-90841463-9076

By the author/editor: Hedström, Svante; Henriksson, Patr ...; Wang, Ergang, 19 ...; Andersson, Mats, ...; Persson, Petter

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Physical Chemist ...

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

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