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Novel Heteroleptic Ruthenium (II) Complex with DPBPZ Derivative for Dye-Sensitized Solar Cells

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Herein, as Ru(II) complex for the dye-sensitized solar cells (DSSCs), we designed and investigated a novel heteroleptic ruthenium complex [Ru(dcbpy)(dpbpz)(NCS)2] with dpbpz derivative to enhance photovoltaic performance. The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were used to gain insight into the factors responsible for photovoltaic properties as dye sensitizer. Molecular orbitals analysis confirmed that HOMO of [Ru(dcbpy)2(NCS)2] and [Ru(dcbpy)(dpbpz)(NCS)2] are delocalized over the ruthenium t 2g character with sizable contribution from the NCS ligand orbitals. The LUMO of [Ru(dcbpy)2(NCS)2] is localized over the dcbpy moiety. However, LUMO of [Ru(dcbpy)(dpbpz)(NCS)2] is localized over the dpbpz moiety and LUMO+1 is localized the dcbpy moiety. Overall, the absorption spectrum of the present Ru complex was more broad than that of [Ru(dcbpy)2(NCS)2] known as N3 dye. Especially, absorption band in the region between 500 nm and 600 nm was red-shifted. Moreover, the distance between the HOMO of [Ru(dcbpy)(dpbpz)(NCS)2] and the anchoring moiety is longer than that of [Ru(dcbpy)2(NCS)2]. This means that [Ru(dcbpy)(dpbpz)(NCS)2] have longer charge-separated lifetime than [Ru(dcbpy)2(NCS)2. These results are attributed to the extended π-conjugation of dpbpz moiety. Therefore, we suggest that newly designed [Ru(dcbpy)(dpbpz)(NCS)2] heteroleptic ruthenium complex would be a good candidate as a dye sensitizer of DSSCs, comparable to [Ru(dcbpy)2(NCS)2].

Document Type: Research Article


Publication date: July 1, 2012

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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