title: Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells.
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 E(dye*)(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. Graphical Abstract Several organic dyes TPA-n with different donors and acceptors are modeled. A strong conjugation acrros the donor and anchoring groips (TPA-n) bas been studied. Candidate TPA-3 shows a promising results.
authors.affiliation: Inorganic Chemistry and Molecular Material center and Theoretical and computational chemistry center, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile.
authors.forename: Natalia
authors.initials: N
authors.lastname: Inostroza
authors.affiliation: Departmento de Química, Facultad de Ciencias, Universidad de Chile, P.O. Box 653, Las Palmeras 3425, Ñuñoa, Santiago, Chile. hagua@uchile.cl.|Núcleo Milenio de Ingeniería Molecular para Catálisis y Biosensores, ICM, Santiago, Chile. hagua@uchile.cl.
authors.forename: Fernando
authors.initials: F
authors.lastname: Mendizabal
authors.affiliation: Doctorado en Fisicoquímica Molecular, Relativistic Molecular Physics (ReMoPh) Group, Universidad Andrés Bello, República 275, Santiago, Chile.|Núcleo Milenio de Ingeniería Molecular para Catálisis y Biosensores, ICM, Santiago, Chile.
authors.forename: Ramiro
authors.initials: R
authors.lastname: Arratia-Pérez
authors.affiliation: Departmento de Química, Facultad de Ciencias, Universidad de Chile, P.O. Box 653, Las Palmeras 3425, Ñuñoa, Santiago, Chile.|Departamento de Química, Facultad de Ciencias Básicas, Universidad Metropolitana de Ciencias de la Educación, Casilla 147, Santiago, Chile.
authors.forename: Carlos
authors.initials: C
authors.lastname: Orellana
authors.affiliation: Inorganic Chemistry and Molecular Material center and Theoretical and computational chemistry center, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile.
authors.forename: Cristian
authors.initials: C
authors.lastname: Linares-Flores
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D012993:Solar Energy; D013730:Terphenyl Compounds / Q000737:chemistry*
chemical_list: D004396:Coloring Agents; D013730:Terphenyl Compounds
keywords: Density functional theory; Electronic absorption spectra; Molecular design; Organic dye-sensitized solar cells