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

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

doi:10.1007/s00894-016-3117-7

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

J Mol Model. 2016 Oct;22(10):241. doi: 10.1007/s00894-016-3117-7. Epub 2016 Sep 19.

Authors

Caibin Zhao¹, Hongguang Ge², Lingxia Jin², Qiang Zhang³, Zhanling Wang⁴, Wenliang Wang⁵, Shiwei Yin⁵

Affiliations

¹ Shaanxi Province Key Laboratory of Catalytic Foundations and Applications, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong, 723000, China. zhaocb@snut.edu.cn.
² Shaanxi Province Key Laboratory of Catalytic Foundations and Applications, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong, 723000, China.
³ Shaanxi Province Key Laboratory of Catalytic Foundations and Applications, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong, 723000, China. zhangqiang22@snut.edu.cn.
⁴ School of Mechanical Engineering, Shaanxi University of Technology, Hanzhong, 723000, China.
⁵ Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, 710062, China.

PMID: 27645913
DOI: 10.1007/s00894-016-3117-7

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.

Keywords: Charge-recombination; Exciton-dissociation; PC61BM; PTDPPSe; Polymer-based solar cells.