Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers

Autor:	Kevin Granados-Tavera, Michael Zambrano-Angulo, Yoan Hidalgo-Rosa, Ximena Zarate, Gloria Cárdenas-Jirón
Rok vydání:	2022
Předmět:	Inorganic Chemistry Computational Theory and Mathematics Organic Chemistry Physical and Theoretical Chemistry Catalysis Computer Science Applications
Zdroj:	Journal of molecular modeling. 28(11)
ISSN:	0948-5023
Popis:	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
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ac2c10bd36cc994e14321fc9cd93e92 https://pubmed.ncbi.nlm.nih.gov/36201064 Zobrazit plný text záznamu Full text from SpringerLink