Citation: Zhao Caibin, Wang Zhanling, Zhou Ke, Ge Hongguang, Zhang Qiang, Jin Lingxia, Wang Wenliang, Yin Shiwei. Theoretical Investigation on Photovoltaic Properties of BDT and DPP Copolymer as a Promising Organic Solar Cell[J]. Acta Chimica Sinica, ;2015, 74(3): 251-258. doi: 10.6023/A15090606 shu

Theoretical Investigation on Photovoltaic Properties of BDT and DPP Copolymer as a Promising Organic Solar Cell

a.
School of Chemistry and Environment Science, Shaanxi University of Technology, Hanzhong 723000
b.
School of Mechanical Engineering, Shaanxi University of Technology, Hanzhong 723000
c.
Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062

Corresponding author: Zhao Caibin, zhaocb@snut.edu.cn
Received Date: 15 September 2015

Fund Project: the National Natural Science Foundation of China 21373132the Doctor Research start foundation of Shaanxi University of Technology SLGKYQD2-13, SLGKYQD2-10, SLGQD14-10

Figures(6)

Designing and synthesizing novel polymer electron-donor materials of polymer-based solar cells (PSCs) with the high photovoltaic performance is an important and hot research field of organic electronics. In the current work, taking the 4,8-di(thiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene (DBDT) as the electron-rich unit and the 3,6-di(thiophen-2-yl)pyrrolo[3, 4-c]pyrrole-1,4(2H,5H)-dione (DPP) as the electron-deficient one, a new donor material (PDBDTDPP) of PSCs has been designed. Then, with the [6,6]-phenyl-C₆₁-butyric acid methyl ester (PC₆₁BM) as an electron acceptor, the geometries, electronic properties, optical absorption properties, intramolecular and intermolecular reorganization energies, exciton binding energies, charge transfer integrals, and the rates of exciton dissociation and charge recombination for PC₆₁BM-DBDTDPP_n_=1,2,3,∞ systems have been theoretically investigated by means of density functional theory (DFT) calculations coupled with the incoherent Marcus-Hush charge transfer model and some extensive multidimensional visualization techniques. In addition, the linear regression analysis has been done to explore the relationship between the above properties and the repeating unit. Calculated results show that the designed donor polymer possesses a good planar geometry, the low-lying the highest occupied molecular orbital (HOMO) level, strong and wide optical absorption in ultraviolet-visible band, large exciton binding energy (1.365 eV), and the relatively small intramolecular reorganization energies companying with the exciton dissociation (0.152 eV) and charge recombination (0.314 eV) processes. Furthermore, our theoretical study also reveals that in the donor-acceptor surface, the exciton dissociation rate is as high as 1.073×10¹⁴ s^-1, while the charge recombination rate is only 1.797×10⁸ s^-1. The former is as six orders of magnitude large as the latter, which denotes that there is quite high exciton dissociation efficiency in the studied donor-acceptor surface. In brief, our theoretical results clearly indicate that PDBDTDPP should be a very promising electron-donating material, and is worth of making further device research by experiments. In addition, this study also shows that theoretical investigations not only can promote a deeper understanding for the connection between the chemical structures and the optical/electronic properties of organic compounds, but also can provide some valuable references for the rational design of novel donor-acceptor systems.
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