Evaluation of C-60 and C-70 analogs bearing Cyclo-meta-Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations

MacLeod Carey, Desmond; Munoz-Castro, Alvaro

Abstract

A new structure for spherical fullerene is evaluated involving sixty phenylene rings, replacing every C-vertex from C-60, which is based on the isolated-pentagon-rule (IPR) motif based on a cyclo-meta-phenylene derivatives reported by Isobe group, resulting in superstructures mimicking C-60 (1). Density functional theory calculation shows its stability and properties, also predicting a related C-70 counterpart (2), and nano-onions incorporating C-60 and C-70 inside 1 and 2. These species are attractive targets of 0D-covalent organic frameworks (0D-COF) related to hollow fullerenes, which can be extended to other sp (Taylor et al., 1990) [2]-based species. The obtained structures show increased redox potentials in a larger pi-surface area in comparison to C-60 and C-70, which are of relevance for photovoltaic applications.

Más información

Título según WOS: Evaluation of C-60 and C-70 analogs bearing Cyclo-meta-Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations
Título de la Revista: DYES AND PIGMENTS
Volumen: 184
Editorial: ELSEVIER SCI LTD
Fecha de publicación: 2021
DOI:

10.1016/j.dyepig.2020.108782

Notas: ISI