Abstract
The interaction between dye and semiconductor is a central aspect of dye-sensitized solar cells. We have in this paper studied the binding of the common ligand bi-isonicotinic acid (4,4'-dicarboxy-2,2'-bipyridine) to TiO2 anatase (101) surfaces by means of quantum chemical calculations. Different adsorption models were studied with carboxyl oxygens binding to surface Ti atoms, and the acidic protons bonded to surface oxygens. A moderately deformed surface-binding ligand with two 2M-bidentate (bridge) dye-surface bonds is found to be more favourable than both the currently prevailing dye-sensitization model of an undeformed 1M-monodentate (ester) binding adsorbate structure, and a 1M-bidentate surface-binding adsorbate structure.
| Original language | English |
|---|---|
| Pages (from-to) | 139-148 |
| Journal | Solar Energy Materials and Solar Cells |
| Volume | 63 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2000 |
| Externally published | Yes |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Chemical Physics (S) (011001060)
Subject classification (UKÄ)
- Atom and Molecular Physics and Optics