In this section
@article{Vaissier:2015:10.1021/acs.jpcc.5b09739,
author = {Vaissier, V and Frost, JM and Barnes, PRF and Nelson, J},
doi = {10.1021/acs.jpcc.5b09739},
journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
pages = {24337--24341},
title = {Influence of Intermolecular Interactions on the Reorganization Energy of Charge Transfer between Surface-Attached Dye Molecules},
url = {http://dx.doi.org/10.1021/acs.jpcc.5b09739},
volume = {119},
year = {2015}
}
TY - JOUR
AB - The parameters controlling the kinetics ofintermolecular charge transfer are traditionally estimatedfrom electronic structure calculations on the charge donorand charge acceptor in isolation. Here, we show that thisprocedure results in inaccuracies for hole transfer between apair of organic dye molecules by comparing charge-constraineddensity functional theory (DFT) calculations on a dyecation/neutral dye pair to the conventional DFT calculationson the isolated molecules. We quantify the error made in thereorganization energy of hole exchange between dye molecules(λi). We choose three indolene-based organic dyes with application to dye-sensitized solar cells, namely, D149, D102, and D131,for which experimental values of λ are available. We find that, although highly system dependent, the intermolecular interactionbetween the charge donor and acceptor can lead to a 0.25 eV change in λi, illustrating the limitations of the widely used originalmethod in predicting the rate of charge transfer.
AU - Vaissier,V
AU - Frost,JM
AU - Barnes,PRF
AU - Nelson,J
DO - 10.1021/acs.jpcc.5b09739
EP - 24341
PY - 2015///
SN - 1932-7447
SP - 24337
TI - Influence of Intermolecular Interactions on the Reorganization Energy of Charge Transfer between Surface-Attached Dye Molecules
T2 - JOURNAL OF PHYSICAL CHEMISTRY C
UR - http://dx.doi.org/10.1021/acs.jpcc.5b09739
UR - http://hdl.handle.net/10044/1/29077
VL - 119
ER -
Jenny Nelson
Professor of Physics
1007, Huxley Building
South Kensington, London, SW7 2AZ