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

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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.]

Original languageEnglish
Article number25
Pages (from-to)1-7
Number of pages7
JournalJournal of Molecular Modeling
Volume22
Issue number1
DOIs
Publication statusPublished - 1 Jan 2016

Keywords

  • Density functional theory
  • Electronic absorption spectra
  • Molecular design
  • Organic dye-sensitized solar cells

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

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