THEORETICAL CHARACTERIZATION AND DESIGN OF EFFICIENT PHOTOACTIVE MATERIALS BASED ON NAPHTHOPYRROLE AND NAPHTHOTHIOPHENE DERIVATIVES AIMED TOWARDS ORGANIC SOLAR CELLS

Química Nova

Ensuncho, Adolfo E.¹  Cuadro, Walter J.¹  Robles, Juana R.¹  Universidad de Córdoba, Montería, Colombia¹ 

关键词:  organic solar cell;    D-NPR-A derivatives;    D-NTP-A derivatives;    DFT methods;    photoelectric conversion efficiency;   

DOI  :  10.5935/0100-4042.20160101

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

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.

【 授权许可】

Unknown