Optoelectronic properties of organic semiconductors with many-body perturbation theories

The study of the electronic and optical properties of organic systems, for applications in organic electronics, photovoltaics or light generation, still stands as a challenge to the theory and modelling community in terms of the required accuracy and the size of the systems that must be dealt with. We will present recent developments along the line of  “embedded” many-body perturbation theories, namely quantum formalisms allowing to explore the optoelectronic properties of a quantum subsystem (e.g. a few molecules) in a realistic electrostatic and dielectric environment. We will show that the ionisation potential, electronic affinity, and localised or charge-transfer excitations in organic semiconductors can be obtained with excellent accuracy provided that one properly describes electron-electron and electron-hole interactions renormalised by short to long-range electrostatic and dielectric effects. As a first application, we will discuss the doping mechanisms in organic semiconductors where the donor/acceptor levels are very deep in the gap. 
 
References
 
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[2] “Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set", D. Jacquemin, I. Duchemin, X. Blase, J. Chem. Theory Comput. 2015, 11, pp 3290-3304. 
[3]  "Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids", J. Li, G. D'Avino, I. Duchemin, D. Beljonne, and X. Blase, J. Phys. Chem. Lett. 7, 2814 (2016).
[4] "Correlated electron-hole mechanism for molecular doping in organic semiconductors", Jing Li, Gabriele D'Avino, Anton Pershin, Denis Jacquemin, Ivan Duchemin, David Beljonne, Xavier Blase, Phys. Rev. Materials 1, 025602 (2017).