TY - CHAP
T1 - Modeling the electronic and optical processes in organic solar cells
T2 - Density functional theory and beyond
AU - Brédas, Jean Luc
AU - Coropceanu, Veaceslav
AU - Doiron, Curtis
AU - Fu, Yao Tsung
AU - Körzdörfer, Thomas
AU - Pandey, Laxman
AU - Risko, Chad
AU - Sears, John
AU - Yang, Bing
AU - Yi, Yuanping
AU - Zhang, Cairong
PY - 2014/8/31
Y1 - 2014/8/31
N2 - We describe some of the computational methodologies that are being used in our research group to develop a better understanding of the geometric and electronic structure at the organic-organic interfaces present in the active layer. We focus, in particular, on the nature of the excitons that are formed upon photoexcitation of small-gap conjugated polymers and on the exciton-dissociation and charge-transfer processes at donor-acceptor interfaces. The local morphology at the pentacene-C60 interface is discussed on the basis of molecular dynamics simulations.
AB - We describe some of the computational methodologies that are being used in our research group to develop a better understanding of the geometric and electronic structure at the organic-organic interfaces present in the active layer. We focus, in particular, on the nature of the excitons that are formed upon photoexcitation of small-gap conjugated polymers and on the exciton-dissociation and charge-transfer processes at donor-acceptor interfaces. The local morphology at the pentacene-C60 interface is discussed on the basis of molecular dynamics simulations.
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U2 - 10.4032/9789814463669
DO - 10.4032/9789814463669
M3 - Chapter
AN - SCOPUS:84974536459
SN - 9789814463652
SP - 537
EP - 588
BT - Organic Solar Cells
ER -