Theoretical characterisation of highly efficient dye-sensitised solar cells

Autor:	A.S. Shalabi, A.M. El Mahdy, H.O. Taha, W.S. Abdel Halim, M.M. Assem
Rok vydání:	2013
Předmět:	Anthracene Band gap Biophysics Oxide Condensed Matter Physics Porphyrin chemistry.chemical_compound chemistry Computational chemistry Electrode Density of states Physical chemistry Molecular orbital Density functional theory Physical and Theoretical Chemistry Molecular Biology
Zdroj:	Molecular Physics. 112:22-34
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268976.2013.795249
Popis:	Molecular electronic structure calculations, employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methodologies, have been carried out to improve the performance of the synthesised dye YD2-o-C8 which is characterised by 11.9%–12.7% efficiencies. We aimed to narrow the band gap of YD2-o-C8 to extend the light-harvesting region to near-infrared (NIR). This was done by incorporating Cd instead of Zn onto the porphyrin ring and elongating the length of π-conjugation by adding ethynylene link and anthracene unit, so that the performances of the suggested cells could be expected to exceed the 11.9%–12.7% efficiencies with TiO2, ZnO2, and WO3 oxide electrodes. The effects of modifying the central metal and elongating the length of π-conjugation on cell performance are confirmed in terms of frontier molecular orbital (FMO) energy gaps, density of states (DOS), molecular electrostatic potentials (MEPs), non-linear optical (NLO) properties, ultraviolet–visible (UV–vis) ele...
Databáze:	OpenAIRE
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