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: 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.