【2018】The (Non-)Local Density of States of Electronic Excitations in Organic

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The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors
The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors.pdf (7.11 MB , 下载次数: 39 )

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The rational design of organic semiconductors for optoelectronic devices relies on a detailed understanding of how their molecular and morphological structures condition the energetics and dynamics of charged and excitonic states. Investigating the role of molecular architecture, conformation, orientation, and packing, this work reveals mechanisms that shape the spatially resolved densities of states in organic, small-molecular, and polymeric heterostructures and mesophases. The underlying computational framework combines multiscale simulations of the material morphology at atomistic and coarse-grained resolution with a long-range-polarized embedding technique to resolve the electronic structure of the molecular solid. We show that long-range electrostatic interactions tie the energetics of microscopic states to the mesoscopic structure, with a qualitative and quantitative impact on charge-carrier level profiles across organic interfaces.

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