000132237 001__ 132237
000132237 005__ 20250115151522.0
000132237 0247_ $$2doi$$a10.1016/j.comptc.2023.114450
000132237 0248_ $$2sideral$$a137534
000132237 037__ $$aART-2024-137534
000132237 041__ $$aeng
000132237 100__ $$aLopera, Adriana
000132237 245__ $$aA DFT study on natural sensitizers with donor-p-acceptor architecture based on 1,7-diazaheptametine for applications in Dye-Sensitized Solar Cells (DSSC)
000132237 260__ $$c2024
000132237 5203_ $$aNature offers a wide range of organic dyes with potential as sensitizers in DSSC technology. Among them, some natural dyes contain a 1,7-diazaheptamethine system, influencing their chromatic properties. In this investigation, we computationally analyzed 21 natural betalain dyes featuring a common structural moiety through Density Functional Theory calculations. Among them, eight dyes were classified under the betacyanin subfamily, while the remaining thirteen were attributed to the betaxanthin subfamily. These dyes were examined both in isolation and when bound to titanium dioxide (dye@TiO2). The betaxanthin subfamily showed more twisted geometries, while the betacyanin subfamily exhibited a smaller energy gap. All isolated dyes or dyes@TiO2 exhibit maximum absorption peaks within the visible region (350–700 nm), showcasing their light-capturing capacity. Stability, evidenced by negative adsorption energies, suggests the spontaneity of the adsorption process. Furthermore, our results indicate that the nature of bonding significantly influences the electronic properties of dye@TiO2 complexes. Collectively, these results underscore the importance of the 1,7-diazaheptamethine system in imparting color and structure to these dyes. Our thorough analysis, encompassing molecular interactions, geometric attributes—especially the configuration of donor groups—electronic properties, and absorption spectra, provides valuable insights into the potential applications and effectiveness of these dyes for incorporation in dye-sensitized solar cells (DSSC).
000132237 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000132237 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000132237 700__ $$aVélez, Ederley
000132237 700__ $$aRestrepo, Julian
000132237 700__ $$0(orcid)0000-0001-5823-7965$$aPolo, Víctor$$uUniversidad de Zaragoza
000132237 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000132237 773__ $$g1232 (2024), 114450 [20 pp.]$$pComput. theoretical chem.$$tCOMPUTATIONAL AND THEORETICAL CHEMISTRY$$x2210-271X
000132237 8564_ $$s15116547$$uhttps://zaguan.unizar.es/record/132237/files/texto_completo.pdf$$yVersión publicada
000132237 8564_ $$s2400994$$uhttps://zaguan.unizar.es/record/132237/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000132237 909CO $$ooai:zaguan.unizar.es:132237$$particulos$$pdriver
000132237 951__ $$a2025-01-15-15:14:41
000132237 980__ $$aARTICLE