DOI: https://doi.org/10.29363/nanoge.aohm.2019.008
Publication date: 8th January 2019
Organic molecular and polymer semiconductors are usually regarded as disordered materials where weak intermolecular interactions and strong coupling to molecular and lattice vibrations drive localization of the primary charge and energy carriers in space and where transport occurs via a sequence of incoherent hopping events. In contrast, thanks to the much stronger bonding interactions and the presence of long-range order, inorganic semiconductors sustain extended electronic states and band-like transport. On the basis of recent computational studies based on a mutifacted modeling approach, we will challenge this simplified view by showcasing examples of organic semiconductors: (i) where side-chain engineering allows freezing out vibrational degrees of freedom that are detrimental to charge transport in conjugated molecular materials thereby prompting hole delocalization and a power-law behavior for the temperature-dependent carrier mobility; and (ii) where backbone rigidity yields long persistence lengths along polymer chains that, together with the presence of interchain contact points, results in high-mobility but also high-luminescent conjugated polymers. In a second part, we will turn to 3D and 2D organic-inorganic lead halide perovskites showing evidence for large polaronic and excitonic effects together with the formation of color centers associated with point defect induced traps.
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