Producción Científica Profesorado

OPTOELECTRONIC PROPERTIES OF TRIPHENYLAMINE BASED DYES FOR SOLAR CELL APPLICATIONS. A DFT STUDY



Alvarez Romero, Giaan Arturo

2018

Fahim, ZME., Bouzzine, SM., Hamidi, MM., Bouachrine, M., Hamidi, M., Salgado-Moran, G., Mendoza-Huizar, LH., Alvarez-Romero, GA., OPTOELECTRONIC PROPERTIES OF TRIPHENYLAMINE BASED DYES FOR SOLAR CELL APPLICATIONS. A DFT STUDY, 2018, QUIMICA NOVA, 2018, 41(2), 129-133.DOI: 10.21577/0100-4042.20170167


Abstract


Abstract: Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2?-bithiophene as ?-bridged (D-?-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2?-bithiophene unit in position 3 and 3? by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2?-bithiophene in the (D-?-A) arrangement allow to modify the LUMO?s energy of the dyes, while the HOMO's energy is slightly affected.



Producto de Investigación




Artículos relacionados

Magnetic solid phase extraction based on phenyl silica adsorbent for the determination of tetracycli...

Kinetics of Polypyrrole Films Doped with Sulphate Ions Electrodeposited Over Graphite - Epoxy Resin ...

Potentiometric behavior of graphite-epoxy electrochemical transducers towards anions, cations and pH...

Evaluación del contenido de metales y su efecto en la estabilidad de antocianinas

Validation of a tubular bismuth film amperometric detector: Determination of diclofenac sodium by mu...

Characterization of Main Anthocyanins Extracted from Pericarp Blue Corn by MALDI-ToF MS

cis-Palladium(II) complexes of derivatives of di-(2-pyridyl)methane: Study of the influence of the b...

Multicommutated Anodic Stripping Voltammetry at Tubular Bismuth Film Electrode for Lead Determinatio...

Development of a novel composite sensor based on doped pyrrole selective to nitrate ions

Influence of the Cation Nature of the Sulphate Salt on the Electrochemical Synthesis of Sulfate-Dope...