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

S. Hedstrom ; Patrik Henriksson (Institutionen för kemi- och bioteknik, Polymerteknologi) ; Ergang Wang (Institutionen för kemi- och bioteknik, Polymerteknologi) ; Mats R. Andersson (Institutionen för kemi- och bioteknik, Polymerteknologi) ; P. Persson
Physical Chemistry Chemical Physics - PCCP (1463-9076). Vol. 16 (2014), 45, p. 24853-24865.
[Artikel, refereegranskad vetenskaplig]

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.

Denna post skapades 2014-12-19.
CPL Pubid: 208670


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Polymerteknologi (2005-2014)


Fysikalisk kemi

Chalmers infrastruktur