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SUMMARY:Optoelectronic properties of organic semiconductors with many-body
  perturbation theories
DTSTART:20171110T151500
DTSTAMP:20260501T002356Z
UID:4ddbcd144858fe99b8778be6738deb21bc7f6fd0c150c4be2183e402
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr. Xavier Blase (directeur de recherche CNRS)\, Institut Née
 l CNRS Grenoble \nThe study of the electronic and optical properties of o
 rganic systems\, for applications in organic electronics\, photovoltaics o
 r light generation\, still stands as a challenge to the theory and modelli
 ng 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 li
 ne of  “embedded” many-body perturbation theories\, namely quantum fo
 rmalisms allowing to explore the optoelectronic properties of a quantum su
 bsystem (e.g. a few molecules) in a realistic electrostatic and dielectric
  environment. We will show that the ionisation potential\, electronic affi
 nity\, and localised or charge-transfer excitations in organic semiconduct
 ors can be obtained with excellent accuracy provided that one properly des
 cribes electron-electron and electron-hole interactions renormalised by sh
 ort to long-range electrostatic and dielectric effects. As a first applica
 tion\, we will discuss the doping mechanisms in organic semiconductors whe
 re the donor/acceptor levels are very deep in the gap. \n \nReferences\n
  \n[1]   "First-principles GW calculations for fullerenes\, porphyrins\,
  phtalocyanine\, and other molecules of interest for organic photovoltaic 
 applications"\, X. Blase\, C. Attaccalite\, V. Olevano\, Phys. Rev. B 83\,
  115103 (2011).\n[2] “Benchmarking the Bethe-Salpeter Formalism on a Sta
 ndard Organic Molecular Set"\, D. Jacquemin\, I. Duchemin\, X. Blase\, J. 
 Chem. Theory Comput. 2015\, 11\, pp 3290-3304. \n[3]  "Combining the Man
 y-Body GW Formalism with Classical Polarizable Models: Insights on the Ele
 ctronic Structure of Molecular Solids"\, J. Li\, G. D'Avino\, I. Duchemin\
 , D. Beljonne\, and X. Blase\, J. Phys. Chem. Lett. 7\, 2814 (2016).\n[4] 
 "Correlated electron-hole mechanism for molecular doping in organic semico
 nductors"\, Jing Li\, Gabriele D'Avino\, Anton Pershin\, Denis Jacquemin\,
  Ivan Duchemin\, David Beljonne\, Xavier Blase\, Phys. Rev. Materials 1\,
  025602 (2017). 
LOCATION:auditorium CE5
STATUS:CONFIRMED
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