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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.