Role of band states and trap states in the charge transport properties of organic semiconductors (Conference Presentation)

Abstract

In this contribution, we examine the main factors that define charge transport in organic semiconductors. We consider both crystals based on a single molecule building block, such as oligoacenes, and two-component donor-acceptor crystals in which one component acts as an electron donor and the other as an acceptor. We will first discuss the state-of-the-art methodologies used in the derivation of the microscopic parameters (electron-vibration couplings, transfer integrals, band gaps, bandwidths, and effective masses) describing charge transport. In particular, we will discuss the impact that the amount of nonlocal Hartree-Fock exchange included in a hybrid density functional has on these parameters. In order to understand the role of disorder we use a combination of electronic-structure calculations and molecular mechanics/molecular dynamics simulations complemented by ensemble and time average approaches to separate the static and dynamic disorder components. The temperature dependence of the charge carrier mobility is studied by treating the electron-phonon interaction as a perturbation (Boltzmann theory), in the static approximation (Kubo formalism) and in the framework of mixed quantum/classical dynamics. Finally, based on the results of the kinetic Monte Carlo simulations we will compare the merits of a hopping model and a mobility edge model in the description of the effect of charge-carrier concentration on the electrical conductivity, carrier mobility, and Fermi energy of organic semiconductors.