Yang, Li-Na and Sun, Zhu-Zhu and Li, Quan-Song and Chen, Shi-Lu and Li, Ze-Sheng and Niehaus, Thomas A. (2014) Unsymmetrical squaraine dye containing dithieno[3,2-b:2 ',3 '-d] pyrrole as a pi-spacer: A potential photosensitizer for dye-sensitized solar cells. JOURNAL OF POWER SOURCES, 268. pp. 137-145. ISSN 0378-7753, 1873-2755
Full text not available from this repository. (Request a copy)Abstract
Designed with electron-rich and electron-deficient groups as pi-linkers, a series of novel unsymmetrical squaraine dyes (SQ) for dye-sensitized solar cells (DSSCs) have been simulated using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Dye/TiO2 complexes were also calculated to explore various properties on the interface. The results show that, compared with the prototype dye of WCH-SQ11, the modified WCH-SQ11-1, obtained by replacing the 3,4-ethylenedioxythiophene (EDOT) unit in WCH-SQ11 with dithieno[3,2-6:2',3'-d]pyrrole (DTP), keeps a good balance in various key properties including light harvesting efficiency (LHE), driving force for electron injection (Delta G(inject)), charge transfer (CT) character, and vertical dipole moment (mu(normal)). Further investigation of the adsorbed WCH-SQ11-1 (i.e. the WCH-SQ11-1/(TiO2)(38) complex) reveals a red-shifted absorption spectrum compared to the free dye. The analysis of the molecular orbitals responsible for the maximum absorption indicate a direct electron injection mechanism for the WCH-SQ11-1/(TiO2)(38) system. (C) 2014 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CHARGE-TRANSFER EXCITATIONS; DENSITY-FUNCTIONAL THEORY; ORGANIC-DYES; ELECTRON INJECTION; PHOTOVOLTAIC PERFORMANCE; TIO2 FILMS; DONOR; EFFICIENCY; DESIGN; ABSORPTION; Dye-sensitized solar cell; Squaraine dye; Absorption spectrum; Charge transfer; Electron injection |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 06 Aug 2019 12:05 |
| Last Modified: | 06 Aug 2019 12:05 |
| URI: | https://pred.uni-regensburg.de/id/eprint/9076 |
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