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EXTended Model of Organic Semiconductors

Livrables

Open Research Data Pilot (1)
EXTMOS Open Research Data Pilot
Other (6)
Dragons' Den Event

Link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users Full description in part B

EXTMOS Summer School

Link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users, (iv) users requiring skills and educational training. all partners 09/18 Erice, Italy EXTMOS Summer School

EMMC workshops and training events

Link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users, (iv) users requiring skills and educational training. all partners

Online documentation and tutorial course 2

link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users, (iv) users requiring skills and educational training. all partners

Online documentation and tutorial course

Link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users, (iv) users requiring skills and educational training. all partners Online documentation to be tested at tutorial course 1 to be linked to a conference attended by potential users of EXTMOS model

EU-US Workshop

Link to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and users with a stake in societal and environmental impacts, (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users, (iv) users requiring skills and educational training. all partners M34 04/18 UBAH and US advisors satellite to MRS Spring conf, US

Websites, patent fillings, videos etc. (2)
i Project public website ii Press release with video on EXTMOS technology

Linked to T4 Communicate with, receive feedback from and engage in dialogue with (i) the public and (ii) users with a stake in societal and environmental impacts. Full description in part b

Data repository with public access

Link to T4 Communicate with, receive feedback from and engage in dialogue with (ii) commercial users and potential investors: device manufacturers and their supply chain and the simulation supply chain/software houses, (iii) research users all partners Set up data repository with public access with preliminary collection of data needed by and output from EXTMOS package and validation measurements.

Documents, reports (1)
EXTMOS Modelling Data Form

EXTMOS Modelling Data form, MODA

Publications

Peer reviewed articles (54)
Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Auteurs: Ivan Duchemin, Denis Jacquemin, Xavier Blase
Publié dans: The Journal of Chemical Physics, Numéro 144/16, 2016, Page(s) 164106, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.4946778

Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids

Auteurs: Jing Li, Gabriele D’Avino, Ivan Duchemin, David Beljonne, Xavier Blase
Publié dans: The Journal of Physical Chemistry Letters, Numéro 7/14, 2016, Page(s) 2814-2820, ISSN 1948-7185
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.6b01302

Challenges in large scale quantum mechanical calculations

Auteurs: Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese
Publié dans: Wiley Interdisciplinary Reviews: Computational Molecular Science, Numéro 7/1, 2017, Page(s) e1290, ISSN 1759-0876
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1290

Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors

Auteurs: Sai Manoj Gali, Claudio Quarti, Yoann Olivier, Jérôme Cornil, Lionel Truflandier, Frédéric Castet, Luca Muccioli, David Beljonne
Publié dans: Journal of Materials Chemistry C, Numéro 7/15, 2019, Page(s) 4382-4391, ISSN 2050-7534
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8tc06385k

Charge Transport by Superexchange in Molecular Host-Guest Systems

Auteurs: Franz Symalla, Pascal Friederich, Andrea Massé, Velimir Meded, Reinder Coehoorn, Peter Bobbert, Wolfgang Wenzel
Publié dans: Physical Review Letters, Numéro 117/27, 2016, Page(s) 276803, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/physrevlett.117.276803

Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

Auteurs: Anton Pershin, David Hall, Vincent Lemaur, Juan-Carlos Sancho-Garcia, Luca Muccioli, Eli Zysman-Colman, David Beljonne, Yoann Olivier
Publié dans: Nature Communications, Numéro 10/1, 2019, Page(s) 597, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-019-08495-5

Hole-transport comparison between solution-processed and vacuum-deposited organic semiconductors

Auteurs: Deepthi K. Mangalore, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer
Publié dans: APL Materials, Numéro 7/1, 2019, Page(s) 011105, ISSN 2166-532X
Éditeur: American Institute of Physics
DOI: 10.1063/1.5058686

From idealised to predictive models of liquid crystals

Auteurs: Claudio Zannoni
Publié dans: Liquid Crystals, Numéro 45/13-15, 2018, Page(s) 1880-1893, ISSN 0267-8292
Éditeur: Taylor & Francis
DOI: 10.1080/02678292.2018.1512170

Host dependence of the electron affinity of molecular dopants

Auteurs: Jing Li, Ivan Duchemin, Otello Maria Roscioni, Pascal Friederich, Marie Anderson, Enrico Da Como, Gabriele Kociok-Köhn, Wolfgang Wenzel, Claudio Zannoni, David Beljonne, Xavier Blase, Gabriele D'Avino
Publié dans: Materials Horizons, Numéro 6/1, 2019, Page(s) 107-114, ISSN 2051-6347
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8mh00921j

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

Auteurs: Denis Jacquemin, Ivan Duchemin, Xavier Blase
Publié dans: The Journal of Physical Chemistry Letters, Numéro 8/7, 2017, Page(s) 1524-1529, ISSN 1948-7185
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.7b00381

Full quantum treatment of charge dynamics in amorphous molecular semiconductors

Auteurs: Xander de Vries, Pascal Friederich, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert
Publié dans: Physical Review B, Numéro 97/7, 2018, Page(s) 075203, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/physrevb.97.075203

Correlated electron-hole mechanism for molecular doping in organic semiconductors

Auteurs: Jing Li, Gabriele D'Avino, Anton Pershin, Denis Jacquemin, Ivan Duchemin, David Beljonne, Xavier Blase
Publié dans: Physical Review Materials, Numéro 1/2, 2017, Page(s) 025602, ISSN 2475-9953
Éditeur: American Physical Society
DOI: 10.1103/PhysRevMaterials.1.025602

Ab initio modeling of steady-state and time-dependent charge transport in hole-only α -NPD devices

Auteurs: Feilong Liu, Andrea Massé, Pascal Friederich, Franz Symalla, Robert Nitsche, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert
Publié dans: Applied Physics Letters, Numéro 109/24, 2016, Page(s) 243301, ISSN 0003-6951
Éditeur: American Institute of Physics
DOI: 10.1063/1.4971969

Helium Atom Excitations by the G W and Bethe-Salpeter Many-Body Formalism

Auteurs: Jing Li, Markus Holzmann, Ivan Duchemin, Xavier Blase, Valerio Olevano
Publié dans: Physical Review Letters, Numéro 118/16, 2017, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/PhysRevLett.118.163001

Donor–acceptor stacking arrangements in bulk and thin-film high-mobility conjugated polymers characterized using molecular modelling and MAS and surface-enhanced solid-state NMR spectroscopy

Auteurs: Sachin R. Chaudhari, John M. Griffin, Katharina Broch, Anne Lesage, Vincent Lemaur, Dmytro Dudenko, Yoann Olivier, Henning Sirringhaus, Lyndon Emsley, Clare P. Grey
Publié dans: Chemical Science, Numéro 8/4, 2017, Page(s) 3126-3136, ISSN 2041-6520
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c7sc00053g

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics

Auteurs: Gabriele D’Avino, Luca Muccioli, Frédéric Castet, Carl Poelking, Denis Andrienko, Zoltán G Soos, Jérôme Cornil, David Beljonne
Publié dans: Journal of Physics: Condensed Matter, Numéro 28/43, 2016, Page(s) 433002, ISSN 0953-8984
Éditeur: Institute of Physics Publishing
DOI: 10.1088/0953-8984/28/43/433002

Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals

Auteurs: Ivan Duchemin, Jing Li, Xavier Blase
Publié dans: Journal of Chemical Theory and Computation, Numéro 13/3, 2017, Page(s) 1199-1208, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.6b01215

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Auteurs: G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari, S. Goedecker
Publié dans: The Journal of Chemical Physics, Numéro 144/1, 2016, Page(s) 014103, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.4939125

Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory

Auteurs: Jing Li, Gabriele D'Avino, Ivan Duchemin, David Beljonne, Xavier Blase
Publié dans: Physical Review B, Numéro 97/3, 2018, Page(s) 035108, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.97.035108

Universal strategy for Ohmic hole injection into organic semiconductors with high ionization energies

Auteurs: Naresh B. Kotadiya, Hao Lu, Anirban Mondal, Yutaka Ie, Denis Andrienko, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer
Publié dans: Nature Materials, Numéro 17/4, 2018, Page(s) 329-334, ISSN 1476-1122
Éditeur: Nature Publishing Group
DOI: 10.1038/s41563-018-0022-8

The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features

Auteurs: Ivan Duchemin, Ciro A. Guido, Denis Jacquemin, Xavier Blase
Publié dans: Chemical Science, Numéro 9/19, 2018, Page(s) 4430-4443, ISSN 2041-6520
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C8SC00529J

Electronic Structure and Charge Transport in Nanostripped Graphene

Auteurs: J. X. Lian, A. Lherbier, L. J. Wang, J.-C. Charlier, D. Beljonne, Y. Olivier
Publié dans: The Journal of Physical Chemistry C, Numéro 120/36, 2016, Page(s) 20024-20032, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.6b06265

Microscopic origins of charge transport in triphenylene systems

Auteurs: Ian R. Thompson, Mary K. Coe, Alison B. Walker, Matteo Ricci, Otello M. Roscioni, Claudio Zannoni
Publié dans: Physical Review Materials, Numéro 2/6, 2018, Page(s) 064601, ISSN 2475-9953
Éditeur: American Physical Society
DOI: 10.1103/PhysRevMaterials.2.064601

Temperature-induced valence instability in the charge-transfer crystal TMB-TCNQ

Auteurs: Nicola Castagnetti, Gabriele Kociok-Köhn, Enrico Da Como, Alberto Girlando
Publié dans: Physical Review B, Numéro 95/2, 2017, Page(s) 024101, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.95.024101

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Auteurs: Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese
Publié dans: Journal of Chemical Theory and Computation, Numéro 13/9, 2017, Page(s) 4079-4088, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.7b00291

Effect of Coulomb correlation on charge transport in disordered organic semiconductors

Auteurs: Feilong Liu, Harm van Eersel, Bojian Xu, Janine G. E. Wilbers, Michel P. de Jong, Wilfred G. van der Wiel, Peter A. Bobbert, Reinder Coehoorn
Publié dans: Physical Review B, Numéro 96/20, 2017, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/physrevb.96.205203

Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence

Auteurs: Y. Olivier, B. Yurash, L. Muccioli, G. D’Avino, O. Mikhnenko, J. C. Sancho-García, C. Adachi, T.-Q. Nguyen, D. Beljonne
Publié dans: Physical Review Materials, Numéro 1/7, 2017, Page(s) 075602, ISSN 2475-9953
Éditeur: American Physical Society
DOI: 10.1103/PhysRevMaterials.1.075602

On the importance of detailed structure in molecular electronics (and why microscopic models cannot see the wood for trees)

Auteurs: Ian R Thompson, Mary K Coe, Alison B Walker, Matteo Ricci, Otello M Roscioni, Claudio Zannoni
Publié dans: Liquid Crystals, Numéro 45/13-15, 2018, Page(s) 2086-2096, ISSN 0267-8292
Éditeur: Taylor & Francis
DOI: 10.1080/02678292.2018.1512666

Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

Auteurs: Sai Manoj Gali, Gabriele D’Avino, Philippe Aurel, Guangchao Han, Yuanping Yi, Theodoros A. Papadopoulos, Veaceslav Coropceanu, Jean-Luc Brédas, Georges Hadziioannou, Claudio Zannoni, Luca Muccioli
Publié dans: The Journal of Chemical Physics, Numéro 147/13, 2017, Page(s) 134904, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.4996969

N-doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

Auteurs: Christina Graham, Mónica Moral, Luca Muccioli, Yoann Olivier, Ángel J. Pérez-Jiménez, Juan-Carlos Sancho-García
Publié dans: International Journal of Quantum Chemistry, Numéro 118/12, 2018, Page(s) e25562, ISSN 0020-7608
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/qua.25562

Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

Auteurs: Y. Olivier, J.-C. Sancho-Garcia, L. Muccioli, G. D’Avino, D. Beljonne
Publié dans: The Journal of Physical Chemistry Letters, Numéro 9/20, 2018, Page(s) 6149-6163, ISSN 1948-7185
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.8b02327

Electron and hole transport in the organic small molecule α-NPD

Auteurs: R. Rohloff, N. B. Kotadiya, N. I. Crăciun, P. W. M. Blom, G. A. H. Wetzelaer
Publié dans: Applied Physics Letters, Numéro 110/7, 2017, Page(s) 073301, ISSN 0003-6951
Éditeur: American Institute of Physics
DOI: 10.1063/1.4976205

Displacement of polarons by vibrational modes in doped conjugated polymers

Auteurs: M. Anderson, C. Ramanan, C. Fontanesi, A. Frick, S. Surana, D. Cheyns, M. Furno, T. Keller, S. Allard, U. Scherf, D. Beljonne, G. D’Avino, E. von Hauff, E. Da Como
Publié dans: Physical Review Materials, Numéro 1/5, 2017, ISSN 2475-9953
Éditeur: Americal Physical Society
DOI: 10.1103/PhysRevMaterials.1.055604

Measurements of Ambipolar Seebeck Coefficients in High-Mobility Diketopyrrolopyrrole Donor-Acceptor Copolymers

Auteurs: Katharina Broch, Deepak Venkateshvaran, Vincent Lemaur, Yoann Olivier, David Beljonne, Mateusz Zelazny, Iyad Nasrallah, David J. Harkin, Martin Statz, Riccardo Di Pietro, Auke Jisk Kronemeijer, Henning Sirringhaus
Publié dans: Advanced Electronic Materials, Numéro 3/11, 2017, Page(s) 1700225, ISSN 2199-160X
Éditeur: Wiley
DOI: 10.1002/aelm.201700225

Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study

Auteurs: Andrea Massé, Pascal Friederich, Franz Symalla, Feilong Liu, Velimir Meded, Reinder Coehoorn, Wolfgang Wenzel, Peter A. Bobbert
Publié dans: Physical Review B, Numéro 95/11, 2017, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.95.115204

Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility

Auteurs: Pascal Friederich, Verónica Gómez, Christian Sprau, Velimir Meded, Timo Strunk, Michael Jenne, Andrea Magri, Franz Symalla, Alexander Colsmann, Mario Ruben, Wolfgang Wenzel
Publié dans: Advanced Materials, Numéro 29/43, 2017, Page(s) 1703505, ISSN 0935-9648
Éditeur: United Nations Industrial Developement Organization
DOI: 10.1002/adma.201703505

Molecular Origin of the Anisotropic Dye Orientation in Emissive Layers of Organic Light Emitting Diodes

Auteurs: Pascal Friederich, Reinder Coehoorn, Wolfgang Wenzel
Publié dans: Chemistry of Materials, Numéro 29/21, 2017, Page(s) 9528-9535, ISSN 0897-4756
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemmater.7b03742

Short contacts between chains enhancing luminescence quantum yields and carrier mobilities in conjugated copolymers

Auteurs: Tudor H. Thomas, David J. Harkin, Alexander J. Gillett, Vincent Lemaur, Mark Nikolka, Aditya Sadhanala, Johannes M. Richter, John Armitage, Hu Chen, Iain McCulloch, S. Matthew Menke, Yoann Olivier, David Beljonne, Henning Sirringhaus
Publié dans: Nature Communications, Numéro 10/1, 2019, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-019-10277-y

Toward Design of Novel Materials for Organic Electronics

Auteurs: Pascal Friederich, Artem Fediai, Simon Kaiser, Manuel Konrad, Nicole Jung, Wolfgang Wenzel
Publié dans: Advanced Materials, Numéro 31/26, 2019, Page(s) 1808256, ISSN 0935-9648
Éditeur: United Nations Industrial Developement Organization
DOI: 10.1002/adma.201808256

Rigorous Characterization and Predictive Modeling of Hole Transport in Amorphous Organic Semiconductors

Auteurs: Naresh B. Kotadiya, Anirban Mondal, Shiyun Xiong, Paul W. M. Blom, Denis Andrienko, Gert‐Jan A. H. Wetzelaer
Publié dans: Advanced Electronic Materials, Numéro 4/12, 2018, Page(s) 1800366, ISSN 2199-160X
Éditeur: Wiley Online Library
DOI: 10.1002/aelm.201800366

Investigation of the High Electron Affinity Molecular Dopant F6-TCNNQ for Hole-Transport Materials

Auteurs: Fengyu Zhang, Antoine Kahn
Publié dans: Advanced Functional Materials, Numéro 28/1, 2018, Page(s) 1703780, ISSN 1616-301X
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.201703780

Simulating morphologies of organic semiconductors by exploiting low-frequency vibrational modes

Auteurs: Alexander R. Smith, Ian R. Thompson, Alison B. Walker
Publié dans: The Journal of Chemical Physics, Numéro 150/16, 2019, Page(s) 164115, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/1.5088895

Carbene–Metal–Amide Bond Deformation, Rather Than Ligand Rotation, Drives Delayed Fluorescence

Auteurs: Elliot J. Taffet, Yoann Olivier, Frankie Lam, David Beljonne, Gregory D. Scholes
Publié dans: The Journal of Physical Chemistry Letters, Numéro 9/7, 2018, Page(s) 1620-1626, ISSN 1948-7185
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.8b00503

Resilience to Conformational Fluctuations Controls Energetic Disorder in Conjugated Polymer Materials: Insights from Atomistic Simulations

Auteurs: Vincent Lemaur, Jérôme Cornil, Roberto Lazzaroni, Henning Sirringhaus, David Beljonne, Yoann Olivier
Publié dans: Chemistry of Materials, Numéro 31/17, 2018, Page(s) 6889-6899, ISSN 0897-4756
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemmater.9b01286

Disorder compensation controls doping efficiency in organic semiconductors

Auteurs: Artem Fediai, Franz Symalla, Pascal Friederich, Wolfgang Wenzel
Publié dans: Nature Communications, Numéro 10/1, 2019, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-019-12526-6

26-4: Computer-Aided Optimization of Multilayer OLED Devices

Auteurs: Franz Symalla, Pascal Friederich, Simon Kaiser, Timo Strunk, Tobias Neumann, Wolfgang Wenzel
Publié dans: SID Symposium Digest of Technical Papers, Numéro 49/1, 2018, Page(s) 340-342, ISSN 0097-966X
Éditeur: Wiley Online Library
DOI: 10.1002/sdtp.12556

Photoluminescence Quenching Probes Spin Conversion and Exciton Dynamics in Thermally Activated Delayed Fluorescence Materials

Auteurs: Brett Yurash, Hajime Nakanotani, Yoann Olivier, David Beljonne, Chihaya Adachi, Thuc‐Quyen Nguyen
Publié dans: Advanced Materials, Numéro 31/21, 2019, Page(s) 1804490, ISSN 0935-9648
Éditeur: United Nations Industrial Developement Organization
DOI: 10.1002/adma.201804490

Vibrationally Assisted Intersystem Crossing in Benchmark Thermally Activated Delayed Fluorescence Molecules

Auteurs: Emrys W. Evans, Yoann Olivier, Yuttapoom Puttisong, William K. Myers, Timothy J. H. Hele, S. Matthew Menke, Tudor H. Thomas, Dan Credgington, David Beljonne, Richard H. Friend, Neil C. Greenham
Publié dans: The Journal of Physical Chemistry Letters, Numéro 9/14, 2018, Page(s) 4053-4058, ISSN 1948-7185
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.8b01556

Triplet exciton diffusion in metalorganic phosphorescent host-guest systems from first principles

Auteurs: Xander de Vries, Pascal Friederich, Wolfgang Wenzel, Reinder Coehoorn, Peter A. Bobbert
Publié dans: Physical Review B, Numéro 99/20, 2019, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PhysRevB.99.205201

Efficient and stable single-layer organic light-emitting diodes based on thermally activated delayed fluorescence

Auteurs: Naresh B. Kotadiya, Paul W. M. Blom, Gert-Jan A. H. Wetzelaer
Publié dans: Nature Photonics, 2019, ISSN 1749-4885
Éditeur: Nature Pub. Group
DOI: 10.1038/s41566-019-0488-1

Built-In Potentials Induced by Molecular Order in Amorphous Organic Thin Films

Auteurs: Pascal Friederich, Vadim Rodin, Florian von Wrochem, Wolfgang Wenzel
Publié dans: ACS Applied Materials & Interfaces, Numéro 10/2, 2018, Page(s) 1881-1887, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.7b11762

Trap-Free Space-Charge-Limited Hole Transport in a Fullerene Derivative

Auteurs: N.B. Kotadiya, P.W.M. Blom, G.A.H. Wetzelaer
Publié dans: Physical Review Applied, Numéro 11/2, 2019, ISSN 2331-7019
Éditeur: American Physical Society
DOI: 10.1103/physrevapplied.11.024069

Multiple Charge Transfer States in Donor–Acceptor Heterojunctions with Large Frontier Orbital Energy Offsets

Auteurs: Saeed-Uz-Zaman Khan, Giacomo Londi, Xiao Liu, Michael A. Fusella, Gabriele D’Avino, Luca Muccioli, Alyssa N. Brigeman, Bjoern Niesen, Terry Chien-Jen Yang, Yoann Olivier, Jordan T. Dull, Noel C. Giebink, David Beljonne, Barry P. Rand
Publié dans: Chemistry of Materials, Numéro 31/17, 2018, Page(s) 6808-6817, ISSN 0897-4756
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemmater.9b01279

19‐4: Boosting OLED Performance with Ab‐initio Modeling of Roll‐off and Quenching Processes

Auteurs: Franz Symalla, Shahriar Heidrich, Maximilian Kubillus, Timo Strunk, Tobias Neumann, Wolfgang Wenzel
Publié dans: SID Symposium Digest of Technical Papers, Numéro 50/1, 2019, Page(s) 259-262, ISSN 0097-966X
Éditeur: Wiley Online Library
DOI: 10.1002/sdtp.12905

Other (3)
The influence of impurities on the charge carrier mobility of small molecule organic semiconductors

Auteurs: Pascal Friederich, Artem Fediai, Jing Li, Anirban Mondal, Naresh Kotadiya, Gabriele D'Avino, Franz Symalla, Gert-Jan Wetzelaer, Denis Andrienko, David Beljonne, Paul Blom, Jean-Luc Brédas, Wolfgang Wenzel
Publié dans: 2019
Éditeur: arXiv

Fast electrostatic solvers for kinetic Monte Carlo simulations

Auteurs: William Robert Saunders, James Grant, Eike Hermann Müller, Ian Thompson
Publié dans: 2019
Éditeur: arXiv

Freeing electrons from extrinsic and intrinsic disorder yields band-like transport in n-type organic semiconductors

Auteurs: Marc-Antoine Stoeckel, Yoann Olivier, Marco Gobbi, Dmytro Dudenko, Vincent Lemaur, Mohamed Zbiri, Anne Y. Guilbert, Gabriele DAvino, Fabiola Liscio, Nicola Demitri, Xin Jin, Young-Gyun Jeong, Marco Vittorio Nardi, Luca Pasquali, Luca Razzari, David Beljonne, Paolo Samori, Emanuele Orgiu
Publié dans: 2019
Éditeur: arXiv

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