DISEÑO Y CARACTERIZACIÓN TEÓRICA DE MATERIALES FOTOACTIVOS EFICIENTES BASADOS EN DERIVADOS DE NAFTOPIRROL Y DE NAFTOTIOFENO PARA CELDAS SOLARES ORGÁNICAS

In this research we have designed electron donors D-π-A type containing two different π fragments to obtain naphthopyrrole (D-NPR-A) and naphthotiophene (D-NTP-A) derivatives, proposed for the use in organic bulk hetero-junction (BHJ) solar cells (OSCs). These derivatives were characterized by DFT and TD-DFT calculations. For all the electron donors the anchorage fragment was 2-methylenemalononitrile, while the chromophore fragment was spanned between diphenylamine, triphenylamine, thiophene. Properties affecting open-circuit photovoltage (VOC) and short-circuit photocurrent (JSC) from D-π-A type derivatives, such as geometric structure, frontier-molecular orbital energies, exciton driving force energy, natural bond orbital analysis, absorption spectra and light harvesting efficiency. Energy from HOMO and LUMO orbitals was discussed. Theoretical calculations from TD-DFT within Coulumb attenuation method CAM-B3LYP were able to predict excited state properties. The electron donors D-π-A type exhibit photoelectric conversion efficiency above 10%, being the naphthopyrrole derivatives (D-NPR-A) along with the [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) the complexes with higher photoelectric properties, these complexes are proposed as photoactive materials in the construction of organic bulk hetero-junction solar cells.

Bibliographic Details

Main Authors:	Cuadro,Walter J., Ensuncho,Adolfo E., Robles,Juana R.
Format:	Digital revista
Language:	Spanish / Castilian
Published:	Sociedade Brasileira de Química 2016
Online Access:	http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000700853
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