1. TDDFT screening auxiliary withdrawing group and design the novel D-A-π-A organic dyes based on indoline dye for highly efficient dye-sensitized solar cells.
- Author
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Yang, Zhenqing, Liu, Yun, Liu, Chunmeng, Lin, Chundan, and Shao, Changjin
- Subjects
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TIME-dependent density functional theory , *ORGANIC dyes , *DYE-sensitized solar cells , *INDOLINE , *DENSITY functional theory , *ABSORPTION spectra , *DIPOLE moments , *SULFONIC acids - Abstract
Based on the experimentally synthesized dye JZ145 , we designed a series of novel D-A-π-A dyes SPL201-SPL211 with different π-conjugated bridges and a new auxiliary withdrawing group for highly efficient dye-sensitized solar cells (DSSCs) using density functional theory (DFT) and time-dependent DFT(TDDFT). The molecular structures, energy levels, absorption spectra, light-harvesting efficiency (LHE), driving force of injection(ΔG inj ) and regeneration(ΔG reg ) , electron dipole moment (μ normal ) and lifetime of the first excited state(τ) were all scrutinized in details. Results reveal that the additional withdrawing group A2 and the π-conjugated group di-η-hexyl-substituted cyclopentadithiophene (CPDT) are more promising functional groups for the organic dyes with D-A-π-A structure. We further designed SPL212 and SPL213 by employing indoline group as donor, the above screened functional groups as π-conjugated bridge and additional withdrawing group, biscarbodithiolic acid and dicyanovinyl sulfonic acid groups as acceptor group. We found that SPL212 exhibits not only a higher molar extinction coefficient with an increment of 30.8%, larger excited state lifetime and an obvious redshift of 201 nm but also a broader absorption spectrum covering the entire visible range even up to near-IR of 1200 nm compared to JZ145 . So, SPL212 can be used as a promising candidate for DSSCs. In addition, the results also prove that biscarbodithiolic acid may be more favorable than dicyanovinylsulfonic acid as acceptor group in DSSCs. [ABSTRACT FROM AUTHOR]
- Published
- 2016
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