Embedded many-body perturbation theory for organic and hybrid disordered systems

We present the merging of the GW and Bethe-Salpeter equation (BSE) formalisms with continuous or discrete polarisable models [1,2] allowing the study of the electronic and optical properties of molecular systems embedded in complex electrostatic and dielectric environments. We show in particular that the absolute position with respect to the vacuum level of the band edges of organic semiconductors can be obtained with accuracy both in the bulk and at the surface. We further demonstrate that the combination of BSE with polarisable models allows to account simultaneously for "state specific" and "linear response" effects, solving a long standing problem faced by time-dependent DFT calculations. As a first application, we discuss the mechanisms allowing to understand the doping mechanisms in organic semiconductors where donor/acceptor levels are in general very deep. [3]

[1] I. Duchemin, D. Jacquemin, X. Blase, J. Chem. Phys. 144, 164106 (2016).
[2] J. Li, G. D'Avino, I. Duchemin, D. Beljonne, X. Blase, J. Phys. Chem. Lett. 7, 2814 (2016).
[3] J. Li, G. D'Avino, A. Pershin, D. Jacquemin, I. Duchemin, D. Beljonne, X. Blase, Phys. Rev. Materials 1, 025602 (2017).