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- Title
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers.
- Authors
Granados-Tavera, Kevin; Zambrano-Angulo, Michael; Hidalgo-Rosa, Yoan; Zarate, Ximena; Cárdenas-Jirón, Gloria
- 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 (~ 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 ΔGinj > 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.
- Subjects
ORGANIC dyes; SOLAR energy conversion; PHOTOSENSITIZERS; DENSITY functional theory; REORGANIZATION energy; CHARGE transfer
- Publication
Journal of Molecular Modeling, 2022, Vol 28, Issue 11, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-022-05329-y