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

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

Determination of oxytetracycline in milk samples by polymer inclusion membrane separation coupled to...

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

Potentiometric quantification of saccharin by using a selective membrane formed by pyrrole electropo...

Metal content evaluation and its effect on the stability of anthocyanins

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

Determination of non-steroidal anti-inflammatory drugs in wastewaters by magnetic matrix solid phase...

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

Chemical studies of anthocyanins: A review

Determination of glucose by flow injection analysis with amperometric detection at Fe(III)-(tris(3,5...