TY - JOUR
T1 - Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells
AU - Inostroza, Natalia
AU - Mendizabal, Fernando
AU - Arratia-Pérez, Ramiro
AU - Orellana, Carlos
AU - Linares-Flores, Cristian
N1 - Funding Information:
This work has been funded by Grants Conicyt-Aka-ERNC-001, Fondecyt 1140503 and 1150629, and Project RC120001 of the Iniciativa Cient??fica Milenio (ICM) del Ministerio de Econom??a, Fomento y Turismo del Gobierno de Chile. N.I. wants to acknowledge the Fondecyt grant N?? 11140770.
PY - 2016/1/1
Y1 - 2016/1/1
N2 - 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.]
AB - 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.]
KW - Density functional theory
KW - Electronic absorption spectra
KW - Molecular design
KW - Organic dye-sensitized solar cells
UR - http://www.scopus.com/inward/record.url?scp=84953384043&partnerID=8YFLogxK
U2 - 10.1007/s00894-015-2893-9
DO - 10.1007/s00894-015-2893-9
M3 - Article
C2 - 26744295
AN - SCOPUS:84953384043
SN - 1610-2940
VL - 22
SP - 1
EP - 7
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 1
M1 - 25
ER -
