{"id":13771,"date":"2017-10-19T10:04:22","date_gmt":"2017-10-19T08:04:22","guid":{"rendered":"https:\/\/www.iemn.fr\/?p=13771"},"modified":"2017-10-26T10:17:23","modified_gmt":"2017-10-26T08:17:23","slug":"seminar-embedded-many-body-perturbation-theory-for-organic-electronics","status":"publish","type":"post","link":"https:\/\/www.iemn.fr\/en\/actualites\/seminar-embedded-many-body-perturbation-theory-for-organic-electronics.html","title":{"rendered":"Seminar: Embedded many-body perturbation theory for organic electronics"},"content":{"rendered":"<blockquote>\n<div id=\"attachment_13773\" style=\"width: 155px\" class=\"wp-caption alignright\"><a href=\"https:\/\/www.iemn.fr\/wp-content\/uploads\/2017\/10\/li_jing.jpg\"><img loading=\"lazy\" decoding=\"async\" aria-describedby=\"caption-attachment-13773\" class=\"wp-image-13773\" src=\"https:\/\/www.iemn.fr\/wp-content\/uploads\/2017\/10\/li_jing.jpg\" alt=\"\" width=\"145\" height=\"193\" \/><\/a><p id=\"caption-attachment-13773\" class=\"wp-caption-text\">Jing Li<\/p><\/div>\n<p>Jing Li<br \/>\nInstitut N\u00e9el, CNRS and Grenoble Alpes University<br \/>\nEquipe : Th\u00e9orie de la mati\u00e8re condens\u00e9e<br \/>\n<strong> Tuesday, October 24th 11.30 am\/ Salle du conseil LCI<br \/>\n<\/strong><\/p><\/blockquote>\n<p><strong>Abstract:<\/strong><br \/>\nThe description of the electronic and optical properties of complex supramolecular systems such as<br \/>\nthose of interest in organic electronics represents a severe challenge for first principles techniques,<br \/>\nowing to the large molecular dimensions and to the ubiquitous presence of disorder. We will report<br \/>\non our original hybrid QM\/MM scheme merging many-body perturbation theory (GW formalism<br \/>\nand Bethe-Salpeter equation) with accurate classical polarizable models of atomistic resolution. Our<br \/>\nresults for bulk pentacene prove that the gap is insensitive to the partitioning of molecules in QM<br \/>\nan<a href=\"https:\/\/www.iemn.fr\/wp-content\/uploads\/2017\/10\/logo_neel.gif\"><img loading=\"lazy\" decoding=\"async\" class=\"alignright wp-image-13778\" src=\"https:\/\/www.iemn.fr\/wp-content\/uploads\/2017\/10\/logo_neel.gif\" alt=\"\" width=\"128\" height=\"113\" \/><\/a>d MM subsystems, as a result of the mutual compensation of quantum and classical<br \/>\npolarizabilities, clarifying the relation between polarization energy and charge delocalization. Our<br \/>\nembedded GW calculations, are capable to accurately describe ionization energies and electron<br \/>\naffinities at crystal surfaces of penatcene and perfluoropentacene from first principles.<\/p>\n<p>The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the lowdoping<br \/>\nlimit are investigated by a combination of state-of-the-art GW and Berthe-Salpeter manybody<br \/>\nab initio methods accounting for environmental screening effects, and a carefully<br \/>\nparametrized model Hamiltonian. We demonstrate that while the acceptor level lies very deep in the<br \/>\ngap, the inclusion of electron-hole interactions strongly stabilizes dopant-semiconductor charge<br \/>\ntransfer states and, together with spin statistics and structural relaxation effects, rationalize the<br \/>\npossibility for room-temperature dopant ionization. Our findings reconcile available experimental<br \/>\ndata, shedding light on the partial vs. full charge transfer scenario discussed in the literature, and<br \/>\nquestion the relevance of the standard classification in shallow or deep impurity levels prevailing<br \/>\nfor inorganic semiconductors.<\/p>\n<p><strong>References :<\/strong><br \/>\nJ. Li, G. D\u2019Avino, I. Duchemin, D. Beljonne, X. Blase, J. Phys. Chem. Lett. 7, 2814 (2016)<br \/>\nJ. Li, G. D\u2019Avino, A. Pershin, D. Jacquemin , I. Duchemin, D. Beljonne, X. Blase, Phys. Rev.<br \/>\nMaterials, 1, 025602 (2017)<\/p>","protected":false},"excerpt":{"rendered":"<p>Jing Li Institut N\u00e9el, CNRS and Grenoble Alpes University Equipe : Th\u00e9orie de la mati\u00e8re condens\u00e9e Tuesday, October 24th 11.30 am\/ Salle du conseil LCI Abstract : The description of the electronic and optical properties of complex supramolecular systems such as those of interest in organic electronics represents a severe challenge for first principles techniques, [...].<\/p>","protected":false},"author":2,"featured_media":13783,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[8],"tags":[],"class_list":["post-13771","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-actualites"],"_links":{"self":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/posts\/13771","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/comments?post=13771"}],"version-history":[{"count":0,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/posts\/13771\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/media\/13783"}],"wp:attachment":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/media?parent=13771"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/categories?post=13771"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/tags?post=13771"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}