Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells
Author
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Inostroza, Natalia
Author
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Mendizábal Emaldía, Fernando
Author
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Arratia Pérez, Ramiro
Author
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Orellana, Carlos
Author
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Linares Flores, Cristian
Admission date
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2016-05-26T17:14:03Z
Available date
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2016-05-26T17:14:03Z
Publication date
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2016
Cita de ítem
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Journal of Molecular Modeling (2016) 22: 25
en_US
Identifier
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DOI: 10.1007/s00894-015-2893-9
Identifier
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https://repositorio.uchile.cl/handle/2250/138516
General note
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Artículo de publicación ISI
en_US
Abstract
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We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n=0-5). In order to enhance the electron-injection process, the electron-donor effect of some specific substituent was studied. Thus, we gave insights into the rational design of organic TPA-based chromophores for use in dye-sensitized solar cells (DSSCs). In addition, we report the HOMO, LUMO, the calculated excited state oxidized potential E-dye*(eV) and the free energy change for electron-injection Delta G(inject)(eV), and the UV-visible absorption bands for TPA-n dyes by a time-dependent density functional theory (TDDFT) procedure at the B3LYP and CAM-B3LYP levels with solvent effect. The results demonstrate that the introduction of the electron-acceptor groups produces an intramolecular charge transfer showing a shift of the absorption wavelengths of TPA-n under studies.