2011/02/21 by V. Stehr, Vera Stehr, Johannes Pfister +7
Engineering · Materials Science · Physics and Astronomy · #Conducting polymers and applications #Organic Electronics and Photovoltaics #Organic and Molecular Conductors Research #cond-mat.mtrl-sci #cond-mat.soft
paper · pdf · doi:10.1103/physrevb.83.155208
published as Phys. Rev. B 82, 155208 (2011) · 15 pages, 18 figures
arxiv created 2011/02/21 · openalex publication_date 2011/04/19 · arxiv updated 2011/04/26 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The orientational dependence of charge-carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first-principles calculations combined with a model using hopping rates from Marcus theory. A master equation approach is presented which is numerically more efficient than the Monte Carlo method frequently applied in this context. Furthermore, it is shown that the widely used approach to calculate the mobility via the diffusion constant along with rate equations is not appropriate in many important cases. The calculations are compared with experimental data, showing good qualitative agreement for pentacene and rubrene. In addition, charge-transport properties of core-fluorinated perylene bisimides are investigated.