Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells

Natalia Inostroza, Fernando Mendizabal, Ramiro Arratia-Pérez, Carlos Orellana, Cristian Linares-Flores

Resultado de la investigación: Contribución a una revistaArtículo

4 Citas (Scopus)

Resumen

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 Edye*(eV) and the free energy change for electron-injection ΔGinject(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. [Figure not available: see fulltext.]

Idioma originalInglés
Número de artículo25
Páginas (desde-hasta)1-7
Número de páginas7
PublicaciónJournal of Molecular Modeling
Volumen22
N.º1
DOI
EstadoPublicada - 1 ene 2016

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Teoría computacional y matemáticas
  • Química inorgánica

Huella Profundice en los temas de investigación de 'Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells'. En conjunto forman una huella única.

  • Citar esto