Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers
Abstract
A new photosensitizer 1-WS55 (dyad) based on two dyes with excellent properties, azulenocyanine (1) and WS55, is proposed at the density functional theory level (M06/def2-SVP). 1 is a dye having a broad NIR absorption (similar to 1000 nm), and WS55 is a metal-free organic dye that presents a huge photoelectric conversion efficiency (PCE) of 9.5%. The dyad presents a panchromatic absorption along the UV-Vis-NIR region. It exhibits two intense Q bands (880, 926 nm) in the NIR region, one strong band (672 nm) in the visible region, and several bands in 300-600 nm. Charge transfer bands in the dyad from 1 to WS55 were found in the visible region, which favors the adsorption on an anatase TiO2 surface. The interaction energies dyad (dye)-TiO2 were calculated as a periodic system and corrected by the basis set superposition error. These show better adsorption for the dyad than fragments 1 and WS55. The electron injection calculated from the dye (dyad) to TiO2 suggests an efficient solar energy conversion because of Delta G(inj) > 0.2 eV. Additionally, calculations performed for the reorganization energy of electrons and holes indicate that the dyad presents the highest charge mobility. In summary, the dyad proposed 1-WS55 constitutes an excellent candidate to be used as a potential photosensitizer for the DSSCs.
Más información
Título según WOS: | Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers |
Título de la Revista: | JOURNAL OF MOLECULAR MODELING |
Volumen: | 28 |
Número: | 11 |
Editorial: | Springer |
Fecha de publicación: | 2022 |
DOI: |
10.1007/s00894-022-05329-y |
Notas: | ISI |