Abstract
Oligoacenes such as naphthalene, anthracene, tetracene, and pentacene are among the best hole-transport organic semiconductors. An important parameter in the determination of the hole mobility is the coupling between the charge carrier and the vibrational modes. Here, we have evaluated the hole-vibration coupling constants in the radical-cation ground state of these molecules by means of the range-separated LC-ωPBE and ωB97 density functionals, with non-empirical optimization of the range-separation parameter ω. Our results indicate that both ω-tuned functionals yield similar relaxation energies and coupling constants. A comparison of the simulated vibrational structures of the first ionization band to the gas-phase ultraviolet photoelectron spectroscopy data underlines that the hole-vibration coupling constants derived by means of the non-empirically tuned LC-ωPBE and ωB97 functionals are in excellent agreement with experiment and superior to those derived from B3LYP calculations.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 154-158 |
| Number of pages | 5 |
| Journal | JOURNAL OF PHYSICAL CHEMISTRY C |
| Volume | 118 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 9 2014 |
| Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- General Energy
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films