Abstract
Electronic properties of dye-sensitized semiconductor nanocrystals, consisting of
perylene (Pe) chromophores attached to 2 nm TiO2 nanocrystals via different anchor-cum-spacer
groups, have been studied theoretically using density functional theory (DFT) cluster calculations.
Approximate effective electronic coupling strengths for the heterogeneous electron-transfer
interaction have been extracted from the calculated electronic structures and are used to estimate
femtosecond electron-transfer times theoretically. Results are presented for perylenes attached
to the TiO2 via formic acid (Pe-COOH), propionic acid (Pe-CH2-CH2-COOH), and acrylic
acid (Pe-CHdCH-COOH). The calculated electron transfer times are between 5 and 10 fs
with the formic acid and the conjugated acrylic acid bridges and about 35 fs with the saturated
propionic acid bridge. The calculated electron injection times are of the same order of magnitude
as the corresponding experimental values and qualitatively follow the experimental trend with
respect to the influence of the different substitutions on the injection times.
perylene (Pe) chromophores attached to 2 nm TiO2 nanocrystals via different anchor-cum-spacer
groups, have been studied theoretically using density functional theory (DFT) cluster calculations.
Approximate effective electronic coupling strengths for the heterogeneous electron-transfer
interaction have been extracted from the calculated electronic structures and are used to estimate
femtosecond electron-transfer times theoretically. Results are presented for perylenes attached
to the TiO2 via formic acid (Pe-COOH), propionic acid (Pe-CH2-CH2-COOH), and acrylic
acid (Pe-CHdCH-COOH). The calculated electron transfer times are between 5 and 10 fs
with the formic acid and the conjugated acrylic acid bridges and about 35 fs with the saturated
propionic acid bridge. The calculated electron injection times are of the same order of magnitude
as the corresponding experimental values and qualitatively follow the experimental trend with
respect to the influence of the different substitutions on the injection times.
| Original language | English |
|---|---|
| Pages (from-to) | 441-451 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 2 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2006 |
| 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