Structure and Spectral Properties of Truxene Dye S5
2012 (English)In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 112, no 2, 168-174 p.Article in journal (Refereed) Published
On the ground of functional theory with the B3LYP and BMK functionals, we have studied the structure and optical properties of a truxene dye sensitizer S5 for photoelectric transducers. Based on the calculations of the vertical excitations energy of the dye molecule and accounting the influence of the solvent, we have revealed a positive solvatochromic effect that is weak compared to results obtained in the vacuum approximation. We have studied new features describing stabilization of the planar structure of the cyanothiophene-acrylic fragment of the S5 dye.
Place, publisher, year, edition, pages
2012. Vol. 112, no 2, 168-174 p.
Sensitized Solar-Cells, Electron-Density, Organic-Dyes, Energy, Bond
Chemical Sciences Biological Sciences
IdentifiersURN: urn:nbn:se:kth:diva-95272DOI: 10.1134/S0030400X12020063ISI: 000303154300004ScopusID: 2-s2.0-84863360640OAI: oai:DiVA.org:kth-95272DiVA: diva2:527516
QC 201205212012-05-212012-05-212012-06-14Bibliographically approved