Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
By Victor Rühle, A. Lukyanov, Falk May, M. Schrader, Thorsten Vehoff, James Kirkpatrick, B. Baumeier, Denis Andrienko. Journal of Chemical Theory and Computation, 2011
365 citations recorded by the source corpus.
Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semiempirical, approximations are employed instead. In this work, we review some of these approaches and introduce a software toolkit which implements them. The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error control for the methods and a flexible platform for their development, and eventually allow in silico prescreening of organic semiconductors for specific applications. All implemented methods are illustrated by studying charge transport in amorphous films of tris-(8-hydroxyquinoline)aluminum, a common organic semiconductor.
Subfields: Electrical and Electronic Engineering, Polymers and Plastics
View Paper: https://www.semanticscholar.org/paper/1d39af5d52dea52c2a699436f20a2955302d0655
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Citations in the corpus
- Introduction to liquid crystals (2018, methodology): “This, so-called Marcus, rate depends on three microscopic parameters, namely the reorganization energy k, the electronic coupling JAB, and the driving force DUAB = UA − UB, all of which can be evaluated using quantum-chemical methods, classical polarizable force-fields, or quantum-classical hybrid m”