TY - JOUR
T1 - Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells
T2 - A brief review
AU - Fu, Yao Tsung
AU - Yi, Yuanping
AU - Coropceanu, Veaceslav
AU - Risko, Chad
AU - Aziz, Saadullah G.
AU - Brédas, Jean Luc
N1 - Publisher Copyright:
© 2014 Science China Press and Springer-Verlag Berlin Heidelberg.
PY - 2014/10
Y1 - 2014/10
N2 - We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations.
AB - We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations.
KW - multi-scale simulations
KW - organic photovoltaics
KW - organic-organic interface
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U2 - 10.1007/s11426-014-5184-x
DO - 10.1007/s11426-014-5184-x
M3 - Article
AN - SCOPUS:85027941932
SN - 1674-7291
VL - 57
SP - 1330
EP - 1339
JO - Science China Chemistry
JF - Science China Chemistry
IS - 10
ER -