Article ; Online: Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs.
2023 Volume 29, Issue 12, Page(s) 365
Abstract: Context: Dye-sensitized solar cells (DSSCs) have displayed huge potential in inexpensive, efficient, and clean solar energy technology. In this work, seven new dyes with the structure D-A'-A were designed in which the thiophene in the reference dye was ... ...
| Abstract | Context: Dye-sensitized solar cells (DSSCs) have displayed huge potential in inexpensive, efficient, and clean solar energy technology. In this work, seven new dyes with the structure D-A'-A were designed in which the thiophene in the reference dye was replaced by auxiliary acceptors (A'). These dyes consist mainly of a pyranylidene-based electron donor D and the cyanoacrylic acid moiety as acceptor A. A computational investigation was carried out on the effect of various auxiliary acceptors A' on the efficiency of D-A'-A dyes in isolation and after binding to the semiconductor TiO Methods: Using Density Functional Theory (DFT) approaches with the B3LYP functional and the 6-31G(d,p) basis set, all ground state geometries of the isolated dyes were fully optimized. Time-Dependent Density Functional Theory (TD-DFT) method using the CAM-B3LYP/6-31G(d,p)/IEF-PCM level was applied to simulate the UV-visible absorption properties. All isolated dye calculations were performed using the Gaussian 09 software package. DFT calculations have been carried out with the DMol3 package included in Materials Studio for simulating the adsorption of the investigated dyestuff on the TiO2 surface of anatase (101), using the generalized gradient corrected approximation (GGA) approach of the Perdew-Burke-Ernzerhof (PBE) functional with the basic set of digital double polarisation (DNP). To study the optical performance of dye@TiO |
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| Language | English |
| Publishing date | 2023-11-10 |
| Publishing country | Germany |
| Document type | Journal Article |
| ZDB-ID | 1284729-X |
| ISSN | 0948-5023 ; 1610-2940 |
| ISSN (online) | 0948-5023 |
| ISSN | 1610-2940 |
| DOI | 10.1007/s00894-023-05766-3 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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