TY - JOUR
T1 - Charge dissociation at interfaces between discotic liquid crystals
T2 - The surprising role of column mismatch
AU - Idé, Julien
AU - Méreau, Raphaël
AU - Ducasse, Laurent
AU - Castet, Frédéric
AU - Bock, Harald
AU - Olivier, Yoann
AU - Cornil, Jéroîme
AU - Beljonne, David
AU - D'Avino, Gabriele
AU - Roscioni, Otello Maria
AU - Muccioli, Luca
AU - Zannoni, Claudio
PY - 2014/2/19
Y1 - 2014/2/19
N2 - The semiconducting and self-assembling properties of columnar discotic liquid crystals have stimulated intense research toward their application in organic solar cells, although with a rather disappointing outcome to date in terms of efficiencies. These failures call for a rational strategy to choose those molecular design features (e.g., lattice parameter, length and nature of peripheral chains) that could optimize solar cell performance. With this purpose, in this work we address for the first time the construction of a realistic planar heterojunction between a columnar donor and acceptor as well as a quantitative measurement of charge separation and recombination rates using state of the art computational techniques. In particular, choosing as a case study the interface between a perylene donor and a benzoperylene diimide acceptor, we attempt to answer the largely overlooked question of whether having well-matching donor and acceptor columns at the interface is really beneficial for optimal charge separation. Surprisingly, it turns out that achieving a system with contiguous columns is detrimental to the solar cell efficiency and that engineering the mismatch is the key to optimal performance.
AB - The semiconducting and self-assembling properties of columnar discotic liquid crystals have stimulated intense research toward their application in organic solar cells, although with a rather disappointing outcome to date in terms of efficiencies. These failures call for a rational strategy to choose those molecular design features (e.g., lattice parameter, length and nature of peripheral chains) that could optimize solar cell performance. With this purpose, in this work we address for the first time the construction of a realistic planar heterojunction between a columnar donor and acceptor as well as a quantitative measurement of charge separation and recombination rates using state of the art computational techniques. In particular, choosing as a case study the interface between a perylene donor and a benzoperylene diimide acceptor, we attempt to answer the largely overlooked question of whether having well-matching donor and acceptor columns at the interface is really beneficial for optimal charge separation. Surprisingly, it turns out that achieving a system with contiguous columns is detrimental to the solar cell efficiency and that engineering the mismatch is the key to optimal performance.
UR - http://www.scopus.com/inward/record.url?scp=84894425012&partnerID=8YFLogxK
U2 - 10.1021/ja4114769
DO - 10.1021/ja4114769
M3 - Article
AN - SCOPUS:84894425012
SN - 0002-7863
VL - 136
SP - 2911
EP - 2920
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 7
ER -