Promising anchoring groups for ZnO‐based hybrid materials: A periodic density functional theory investigation

Abstract

AbstractWe, herein, explore the potential use of new anchoring groups for the development of hybrid organic–inorganic materials and more specifically for the chemisorption of dyes in dye‐sensitized solar cells. The structural and the electronic properties of four different compounds (the 1,2‐benzenediole‐, catechol‐, the pentane‐2,4‐dione (acetylacetone), and the corresponding thio derivatives) adsorbed on a {100} clean ZnO surface were investigated by the means of density functional theory in a periodic framework. Subsequent—harmonic—infrared (IR) spectral calculations of the adsorbed and isolated systems pointed out that the adsorption process may be followed by IR techniques. From our analysis, all anchoring groups seem to be suitable as anchoring groups in hybrid devices both from a structural and electronic point of view, although additional requirements may be important for specific applications. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012