Citation: Wang Lihui, Bai Suozhu, Li Dongyong, Zhou Hong. Effect of Structure Modification of Benzothiadiazole Acceptor Unit on the D-A-D-A-D Typed Oligothiophene Based Donor Materials for Organic Small Molecules Solar Cells: A Theoretical Study[J]. Chinese Journal of Organic Chemistry, ;2020, 40(3): 748-755. doi: 10.6023/cjoc201907032 shu

Effect of Structure Modification of Benzothiadiazole Acceptor Unit on the D-A-D-A-D Typed Oligothiophene Based Donor Materials for Organic Small Molecules Solar Cells: A Theoretical Study

College of Chemistry and Chemical Engineering, Inner Mongolia University for Nationalities, Tongliao, Neimenggu 028023

Corresponding author: Wang Lihui, wanglihuihui@sina.com
Received Date: 23 July 2019
Revised Date: 1 October 2019
Available Online: 13 November 2019
Fund Project: Project supported by the Natural Science Foundation of Inner Mongolia Autonomous Region of China (No. 2017MS0208) and the Inner Mongolia University for Nationalities (IMUN) Doctoral Research Start-up Foundation (No. BS450)the Inner Mongolia University for Nationalities (IMUN) Doctoral Research Start-up Foundation No.BS450Project supported by the Natural Science Foundation of Inner Mongolia Autonomous Region of China No.2017MS0208

Figures(5)

Four D-A-D-A-D structured organic small molecules (OSMs) DOBT-8T, BT-8T, FBT-8T and FFBT-8T have been designed for organic solar cells, which contain tetrathiophene as the core donor unit, bithiophene as the termial donor unit, combining different electron-withdrawing fragments DOBT, BT, FBT and FFBT as acceptor unit, respectively. The designed four OSMs were analyzed using density functional theory (DFT) and time dependent-DFT (TDDFT) calculations at B3LYP/6-31G(d) level. The effects of structure modification of benzothiadiazole acceptor unit on modulating the electron-donating ability of OSMs were fully investigated. Results showed that the geometrical structure, the band-gap, HOMO/LUMO energy levels, orbital spatial distribution, energetic driving force, open-circuit voltage and NPA atomic charge of these OSMs can be systematically altered by varying the electron-withdrawing properties with different benzothiadiazole acceptor units. Compared to other OSMs, FBT-8T displayed the more narrowed E_g and relatively deeper HOMO level with FBT as acceptor. FFBT-8T exhibited the most deep-lying HOMO level of the four designed OSMs and suitable E_g value by using FFBT as acceptor. The power conversion efficiencies (PCEs) of ca. 4.7% and ca. 5.2% were achieved by the photovoltaic devices based on FBT-8T:PC₆₁BM and FFBT-8T:PC₆₁BM systems, respectively, predicting with Scharber models. On the basis of these results, FBT-8T and FFBT-8T as potential OSMs donor materials for high-efficiency organic bulk hetero-junction solar cell were proposed.
- B3LYP/6-31G (d),
- donor,
- OSMs,
- organic solar cell,
- benzothiadiazole,
- oligothiophenes
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