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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Bredas, Jean-Luc
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2023Additive-free molecular acceptor organic solar cells processed from a biorenewable solvent approaching 15% efficiencycitations
- 2022Controlled n‐Doping of Naphthalene‐Diimide‐Based 2D Polymerscitations
- 2018Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigationcitations
- 2017Singlet Fission in Rubrene Derivatives: Impact of Molecular Packingcitations
- 2017High operational and environmental stability of high-mobility conjugated polymer field-effect transistors achieved through the use of molecular additivescitations
- 2017High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives.
- 2017Open-Circuit Voltage in Organic Solar Cells: The Impacts of Donor Semicrystallinity and Coexistence of Multiple Interfacial Charge-Transfer Bandscitations
- 2016High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additivescitations
- 2016Improving the Stability of Organic Semiconductors: Distortion Energy versus Aromaticity in Substituted Bistetracenecitations
- 2016Passivation of Molecular n-Doping: Exploring the Limits of Air Stabilitycitations
- 2016Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approachcitations
- 2016Spectroscopy and control of near-surface defects in conductive thin film ZnOcitations
- 2016Phosphonic Acids for Interfacial Engineering of Transparent Conductive Oxidescitations
- 2015Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Propertiescitations
- 2015Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM)citations
- 2012Controlled Conjugated Backbone Twisting for an Increased Open-Circuit Voltage while Having a High Short-Circuit Current in Poly(hexylthiophene) Derivativescitations
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article
Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties
Abstract
We present a comprehensive investigation, via first-principles density functional theory (DFT) calculations, of various surface terminations of magnetite, Fe3O4 (111), a major iron oxide which has also a number of applications in electronics and spintronics. We compare the thermodynamic stability and electronic structure among the different surfaces terminations. Interestingly, we find that surfaces modified with point defects and adatoms can be more stable than bulk-like terminations. These surfaces show different surface chemistry, electronic structures and distinctive spin polarization features near the Fermi level from those previously considered in the literature. Our studies provide an atomic level insight for magnetite surfaces, which is a necessary step to understanding their interfaces with organic layers in OLED and spintronic devices.