Theoretical Investigation on Porphyrin-Based Small Molecules as Donor Materials for Photovoltaic Applications
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- 作者：Xiaorui Liu ; Chengzhi Huang ; Ming Li
- 刊名：Journal of Physical Chemistry C
- 出版年：2016
- 出版时间：December 8, 2016
- 年：2016
- 卷：120
- 期：48
- 页码：27148-27158
- 全文大小：531K
- ISSN：1932-7455
文摘
An effective strategy to improve the efficiency of organic solar cells (OSCs) is to incorporate the porphyrin derivatives as electron-rich units into the acceptor–donor–acceptor molecules. To achieve this goal, starting from the parent molecules DTS(PTTh2)2 and DTS(FBTTh2)2 which are based on a dithieno(3,2-b;2′,3′-d)silole (DTS) electron-rich unit connected to each of two electron-withdrawing units ([1,2,5]thiadiazolo[3,4-c]pyridine (PT) and 5-fluorobenzo[c][1,2,5]thiadiazole (FBT)), we designed two types of porphyrin-based small molecules by replacing DTS unit with the porphyrin derivatives in DTS(PTTh2)2 and DTS(FBTTh2)2, respectively. From the calculated results, the porphyrin-based molecules in OSC applications not only yield an enhanced light absorptions with a redshift and stronger spectra and increased hole mobility, which is conducive to enhance the short circuit current and fill factor, but also exhibit smaller exciton binding energy and better electron transfer properties at donor/acceptor (D/A) interface in comparison with the parent molecules. According to the predicted crystal structure for porphyrin-based molecules, the hole mobilities of the porphyrin-based molecules (S1b, S1c, S2b, and S2c) are 0.240, 0.166, 0.124, 0.511 cm2 V–1 s–1, respectively. In view of the excellent properties, the porphyrin-based molecules as donor materials can act as a good candidates for providing a large short-circuit current and fill factor in OSC applications.