Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2016-10

AUTHORS

Caibin Zhao, Hongguang Ge, Lingxia Jin, Qiang Zhang, Zhanling Wang, Wenliang Wang, Shiwei Yin

ABSTRACT

Designing and synthesizing novel electron-donor polymers with the high photovoltaic performances has remained a major challenge and hot issue in organic electronics. In this work, the exciton-dissociation (k dis ) and charge-recombination (k rec ) rates for the PC61BM-PTDPPSe system as a promising polymer-based solar cell candidate have been theoretically investigated by means of density functional theory (DFT) calculations coupled with the non-adiabatic Marcus charge transfer model. Moreover, a series of regression analysis has been carried out to explore the rational structure-property relationship. Results reveal that the PC61BM-PTDPPSe system possesses the large open-circuit voltage (0.77 V), middle-sized exiton binding energy (0.457 eV), and relatively small reorganization energies in exciton-dissociation (0.273 eV) and charge-recombination (0.530 eV) processes. With the Marcus model, the k dis , k rec , and the radiative decay rate (k s ), are estimated to be 3.167×10(11) s(-1), 3.767×10(10) s(-1), and 7.930×10(8) s(-1) respectively in the PC61BM-PTDPPSe interface. Comparably, the k dis is as 1∼3 orders of magnitude larger than the k rec and the k s , which indicates a fast and efficient photoinduced exciton-dissociation process in the PC61BM-PTDPPSe interface. Graphical Abstract PTDPPSe is predicted to be a promising electron donor polymer, and the PC61BM-PTDPPSe system is worthy of further device research by experiments. More... »

PAGES

241

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-016-3117-7

DOI

http://dx.doi.org/10.1007/s00894-016-3117-7

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1026974534

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/27645913


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