Abstract
Structural, electronic, and optical properties of a new coumarin dye, zinc oxide (ZnO) nanoclusters of varying sizes, and their complexes have been investigated using density functional theory (DFT). The band gap of oxide nanoclusters varies with size validating quantum confinement effect in small particles. Energy level diagrams of dye, ZnO nanoclusters, and redox electrolyte are in favor of efficient electron injection from dye to nanocluster and regeneration of the ionized dye. The adsorption of the organic dye to nanocluster is tested for anchoring through three different functional groups (cyano, carbonyl, and hydroxyl) of the dye. We have compared simulated absorption spectra of the dye, nanoclusters, and dye functionalized nanoclusters and discussed the matching with the solar irradiance spectrum. A strong new band appeared in the low energy side of the absorption spectra for dye adsorbed nanoclusters. Frontier molecular orbital calculations reveal that the first absorption band of dye-ZnO complexes is charge transfer (CT) in character. Excitation of this band leads to direct electron transfer to the conduction band (CB) of the nanocluster, making dye-ZnO complexes suitable for type II DSSCs as well.
References
Jan 15, 1988·Physical Review. B, Condensed Matter·C LeeR G Parr
Nov 20, 2001·Nature·M Grätzel
Sep 30, 2004·Journal of the American Chemical Society·Tamotsu HoriuchiSatoshi Uchida
May 7, 2005·Organic Letters·Marappan VelusamyKuo-Chuan Ho
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Feb 3, 2006·The Journal of Physical Chemistry. a·K DasH S Patel
Jun 1, 1979·Proceedings of the National Academy of Sciences of the United States of America·R G ParrL J Bartolotti
May 24, 2006·Chemical Communications : Chem Comm·Daniel P HagbergLicheng Sun
Jul 21, 2006·The Journal of Physical Chemistry. B·Kohjiro HaraSadaharu Suga
Jul 21, 2006·The Journal of Physical Chemistry. B·Eunju Lee TaeKyung Byung Yoon
Dec 21, 2006·Journal of the American Chemical Society·Sanghoon KimMichael Grätzel
Sep 13, 2007·Journal of Computational Chemistry·Noel M O'BoyleKarol M Langner
Sep 14, 2007·Chemical Communications : Chem Comm·Haining TianLicheng Sun
Apr 19, 2008·Journal of the American Chemical Society·Daniel P HagbergMd K Nazeeruddin
Sep 6, 2008·Journal of the American Chemical Society·Vidhya ChakrapaniJohn C Angus
Dec 17, 2009·Nano Letters·Alejandro L BrisenoPeidong Yang
Sep 14, 2010·Chemical Reviews·Anders HagfeldtHenrik Pettersson
May 21, 2011·ACS Nano·Priti TiwanaLaura M Herz
Nov 5, 2011·Science·Aswani YellaMichael Grätzel
Nov 15, 2011·Physical Chemistry Chemical Physics : PCCP·Rocío Sánchez-de-ArmasJavier Fdez Sanz
Nov 29, 2011·Physical Chemistry Chemical Physics : PCCP·Mariachiara Pastore, Filippo De Angelis
Sep 25, 2012·Physical Chemistry Chemical Physics : PCCP·Claudia CaddeoAlessandro Mattoni
Oct 31, 2012·Physical Chemistry Chemical Physics : PCCP·Chiara AnselmiFilippo De Angelis
Nov 30, 2012·Angewandte Chemie·Emanuele MaggioAlessandro Troisi
Sep 28, 2013·Physical Chemistry Chemical Physics : PCCP·Saied Md Pratik, Ayan Datta
Jun 2, 2015·Physical Chemistry Chemical Physics : PCCP·Mohamad M Ahmad, Munirah M Al-Quaimi
Mar 21, 2013·The Journal of Physical Chemistry Letters·Mariachiara Pastore, Filippo De Angelis
Mar 21, 2013·The Journal of Physical Chemistry Letters·Tangui Le BahersIlaria Ciofini
Jun 10, 2013·Materials·Corneliu I OpreaMihai A Gîrţu