Modeling of charge injection and transport in organic semiconductors with applications to conducting atomic force microscopy

Charge injection and transport in organic semiconductors are key factors controlling the device performance, and have been intensively investigated by conductive atomic force microscope (c-AFM) experiments in the space-charge-limited current (SCLC) regime. The simplified SCLC theory, despite being widely used to describe the unipolar SCLC, has limitations in explaining the current-voltage responses of c-AFM measurements due to two major reasons. First, the conventional planar model does not include the effect of current spreading commonly found beneath the conducting tip. Secondly, the theory only considers drift transport, and assumes that charge diffusion can be neglected, causing discrepancies in its predictions of transport behaviors that will be discussed thoroughly here. The focus of this thesis is on developing numerical models for hole-only devices with the full description of drift and diffusion transport mechanisms, which is called the drift-diffusion (DD-) SCLC model. The applications of the models in the analysis of c-AFM experimental data are presented. We generalize the theory which takes both drift and diffusion currents into account, leading to more realistic DD-SCLC models for several applications. We then develop numerical approaches that efficiently simulate the hole-only SCLCs for one-, two-, and three- dimensional systems. In the case of fully 3-D calculations, the DD-SCLC model is able to treat inhomogeneous systems including spatially varying trap distributions, nanoscale morphologies, and the tip-plane (c-AFM) geometry. In the theoretical studies, the device simulations elucidate a number of crucial factors that affect the charge transport in the SCLC regime, including charge diffusion, traps, as well as, nanoscale morphology. We introduce the methodology of characterizing the current-voltage responses from c-AFM measurements, which has been used in elucidating the experiments on semiconductor poly(3-hexylthiophene) (P3HT) thin films that develop fibrous morphologies after thermal annealing. We generalize the theory which takes both drift and diffusion currents into account, leading to more realistic DD-SCLC models for several applications. We then develop numerical approaches that efficiently simulate the hole-only SCLCs for one-, two-, and three- dimensional systems. In the case of fully 3-D calculations, the DD-SCLC model is able to treat inhomogeneous systems including spatially varying trap distributions, nanoscale morphologies, and the tip-plane (c-AFM) geometry. In the theoretical studies, the device simulations elucidate a number of crucial factors that affect the charge transport in the SCLC regime, including charge diffusion, traps, as well as, nanoscale morphology. We introduce the methodology of characterizing the current-voltage responses from c-AFM measurements, which has been used in elucidating the experiments on semiconductor poly(3-hexylthiophene) (P3HT) thin films that develop fibrous morphologies after thermal annealing.