Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session K29: First-principles Modeling of Excited-State Phenomena in Materials VII: Organic and Hybrid Materials
8:00 AM–11:00 AM,
Wednesday, March 7, 2018
LACC Room: 406A
Sponsoring Units: DCOMP DMP DCMP DCP
Chair: Jefferson Bates, Appalachian State Univ
Abstract: K29.00001 : Embedded many-body perturbation theory for organic and hybrid disordered systems*
8:00 AM–8:36 AM
(Chemistry Department, Nantes University)
(Chemistry of Novel Materials, Mons University)
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. 
 I. Duchemin, D. Jacquemin, X. Blase, J. Chem. Phys. 144, 164106 (2016).
 J. Li, G. D'Avino, I. Duchemin, D. Beljonne, X. Blase, J. Phys. Chem. Lett. 7, 2814 (2016).
 J. Li, G. D'Avino, A. Pershin, D. Jacquemin, I. Duchemin, D. Beljonne, X. Blase, Phys. Rev. Materials 1, 025602 (2017).
*Funding from the EU H2020 research and innovation programme under Grant agreement No. 646176 (EXTMOS) is acknowledged.
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