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

3 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

Fingerprint

Electron injection
Coloring Agents
Dyes
solar cells
dyes
Electrons
electrons
Computer aided manufacturing
Chromophores
Excited states
Free energy
Density functional theory
Charge transfer
Absorption spectra
injection
computer aided manufacturing
Wavelength
chromophores
free energy
charge transfer

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

Cite this

Inostroza, Natalia ; Mendizabal, Fernando ; Arratia-Pérez, Ramiro ; Orellana, Carlos ; Linares-Flores, Cristian. / Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells. In: Journal of Molecular Modeling. 2016 ; Vol. 22, No. 1. pp. 1-7.
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Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells. / Inostroza, Natalia; Mendizabal, Fernando; Arratia-Pérez, Ramiro; Orellana, Carlos; Linares-Flores, Cristian.

In: Journal of Molecular Modeling, Vol. 22, No. 1, 25, 01.01.2016, p. 1-7.

Research output: Contribution to journalArticle

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