Granados-Tavera Kevin, Zambrano-Angulo Michael, Hidalgo-Rosa Yoan, Zarate Ximena, Cárdenas-Jirón Gloria
Laboratory of Theoretical Chemistry, Faculty of Chemistry and Biology, University of Santiago de Chile (USACH), Santiago, Chile.
Departamento de Química Inorgánica, Facultad de Química y de Farmacia, Centro de Energía UC, Centro de Investigación en Nanotecnología y Materiales Avanzados CIEN-UC, Pontificia, Universidad Católica de Chile, Vicuña Mackenna 4860, Macul, Santiago, Chile.
J Mol Model. 2022 Oct 6;28(11):344. doi: 10.1007/s00894-022-05329-y.
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 TiO surface. The interaction energies dyad (dye)-TiO 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 TiO suggests an efficient solar energy conversion because of ΔG > 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.
在密度泛函理论水平（M06/def2-SVP）上提出了一种基于两种具有优异性能的染料——薁菁蓝（1）和WS55的新型光敏剂1-WS55（二元体系）。1是一种具有宽近红外吸收（~1000 nm）的染料，WS55是一种无金属有机染料，其光电转换效率（PCE）高达9.5%。该二元体系在紫外-可见-近红外区域呈现全色吸收。它在近红外区域表现出两个强Q带（880、926 nm），在可见光区域有一个强带（672 nm），以及在300 - 600 nm有几个吸收带。在可见光区域发现了二元体系中从1到WS55的电荷转移带，这有利于其在锐钛矿TiO表面的吸附。将二元体系（染料）-TiO的相互作用能作为周期性体系进行计算，并通过基组叠加误差进行校正。这些结果表明二元体系比片段1和WS55具有更好的吸附性能。从染料（二元体系）到TiO的电子注入计算表明，由于ΔG > 0.2 eV，具有高效的太阳能转换效率。此外，对电子和空穴的重组能进行的计算表明，二元体系具有最高的电荷迁移率。总之，所提出的二元体系1-WS55是用作染料敏化太阳能电池潜在光敏剂的优秀候选物。
