Producción Científica Profesorado

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



Mendoza Huizar, Luis Humberto

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

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

Nucleation and Growth Kinetics of Electrodeposited Sulfate-Doped Polypyrrole: Determination of the D...

Chemical Reactivity of Atrazine Employing the Fukui Function

Cobalt Electrodeposition Process from Electrolytic Baths based on CoSO4 and (NH4)2SO4. Influence of ...

Kinetic study of the cobalt electrodeposition onto glassy carbon electrode from ammonium sulfate sol...

Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and the Semiempirical PM...

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing di...

Effect of TiO2-Al2O3 sol-gel supports on the superficial Ni and Mo species in oxidized and sulfided ...

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on th...