A comparative study of the influence of N, N '-dialkyl vs. N, N '-diaryl-based electron donor ancillary ligands on photocurrent and photovoltage in dye-sensitized solar cells (DSSCs)

Date

2017-08-21

Author

Ashraf, Saba
Yıldırım, Erol
Akhtar, Javeed
Siddiqi, Humaira M.
El-Shafei, Ahmed

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In this study, we report the synthesis of a novel heteroleptic Ru(II)-sensitizer, (Ru(2,2'-bipyridine-4,4'dicarboxylic acid)-4,4'-bis(4-piperidin-1-yl) phenyl ethenyl)-(2,2'-bipyridine) (NCS)(2), denoted as SD-1; moreover, its photophysical, electrochemical, and photovoltaic performances were compared with those of N719 and K77-7 (N, N'-diaryl Ru-sensitizer, namely Ru(2,2'-bipyridine-4,4'-dicarboxylic-acid)4,4'- bis(2-(4-N, N'-diphenylaminophenyl) ethenyl)-2,2'-bipyridine (NCS) 2). The photovoltaic performance of SD-1 outperformed those of N-719 and K77-7, particularly in the red region, and the overall efficiency of SD-1 was 8.5% as compared to 8.0% of K77-7 and 7.7% of N719 under the same experimental device conditions. The superior light harvesting efficiency of SD-1 can be attributed to the strong electron donor sp3-nitrogen, which is attached to two sp3-carbons (dialkyl), whereas in the case of K77-7, all carbon atoms attached to the sp3-nitrogen are sp2, which decrease the electron density on the latter and minimize the electron-donating power of the ancillary ligand in K77-7. To gain a quantitative understanding of the electron density on nitrogen in SD-1 and K77-7, first-principle calculations using molecular and thermodynamic descriptors, such as frontier molecular orbitals, ground-state oxidation potential (GSOP), excited-state oxidation potential (ESOP), optical gap (E0-0), and charge distributions, were conducted in solution. In addition, for understanding the anchored structures of dyes on Ti24O48, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were utilized. Results of computational studies are in excellent agreement with the experimental results, which can be used as a screening tool for the design of more efficient molecular motifs for DSSCs.

Subject Keywords

Power, Porphyrins, Thermochemistry, Excited-tddft, Optical-properties, Structstructure-property relationships

URI

https://hdl.handle.net/11511/42669

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DOI

https://doi.org/10.1039/c7cp02530k

Collections

Department of Chemistry, Article

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Citation Formats

S. Ashraf, E. Yıldırım, J. Akhtar, H. M. Siddiqi, and A. El-Shafei, “A comparative study of the influence of N, N ‘-dialkyl vs. N, N ’-diaryl-based electron donor ancillary ligands on photocurrent and photovoltage in dye-sensitized solar cells (DSSCs),” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, pp. 20847–20860, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42669.