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8 p, 7.7 MB |
Molecular Bridge Engineering for Tuning Quantum Electronic Transport and Anisotropy in Nanoporous Graphene
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Moreno, Cesar (Institut Català de Nanociència i Nanotecnologia) ;
Diaz de Cerio, Xabier (Donostia International Physics Center) ;
Vilas-Varela, Manuel (Universidade de Santiago de Compostela) ;
Tenorio, María José (Institut Català de Nanociència i Nanotecnologia) ;
Sarasola, Ane (Universidad del País Vasco) ;
Brandbyge, Mads (Technical University of Denmark) ;
Peña, Diego (Universidade de Santiago de Compostela) ;
Garcia-Lekue, Aran (Ikerbasque) ;
Mugarza, Aitor (Institut Català de Nanociència i Nanotecnologia)
Recent advances on surface-assisted synthesis have demonstrated that arrays of nanometer wide graphene nanoribbons can be laterally coupled with atomic precision to give rise to a highly anisotropic nanoporous graphene structure. [...]
2023 -  10.1021/jacs.3c00173
Journal of the American Chemical Society, Vol. 145, Issue 16 (April 2023) , p. 8988-8995
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2.
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16 p, 3.5 MB |
Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
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Alcón, Isaac (Institut Català de Nanociència i Nanotecnologia) ;
Papior, Nick (Technical University of Denmark) ;
Calogero, Gaetano (CNR Institute for Microelectronics and Microsystems) ;
Viñes, Francesc (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ;
Gamallo, Pablo (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ;
Brandbyge, Mads (Center for Nanostructured Graphene)
The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. [...]
2021 - 10.1021/acs.jpclett.1c03166
Journal of physical chemistry letters, Vol. 12, Num. 45 (November 2021) , p. 11220-11227
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8 p, 3.0 MB |
Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
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Alcón, Isaac (Institut Català de Nanociència i Nanotecnologia) ;
Calogero, Gaetano (CNR Institute for Microelectronics and Microsystems) ;
Papior, Nick (Technical University of Denmark) ;
Antidormi, Aleandro (Institut Català de Nanociència i Nanotecnologia) ;
Song, Kenan (King Abdullah University of Science and Technology) ;
Cummings, Aron (Institut Català de Nanociència i Nanotecnologia) ;
Brandbyge, Mads (Center for Nanostructured Graphene) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)
Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. [...]
2022 - 10.1021/jacs.2c02178
Journal of the American Chemical Society, Vol. 144, Issue 18 (April 2022) , p. 8278-8285
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4.
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30 p, 6.7 MB |
Siesta : recent developments and applications
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Garcia, Alberto (Institut de Ciència de Materials de Barcelona) ;
Papior, Nick (Technical University of Denmark) ;
Akhtar, Arsalan (Institut Català de Nanociència i Nanotecnologia) ;
Artacho, Emilio (CIC Nanogune BRTA) ;
Blum, Volker (Duke University) ;
Bosoni, Emanuele (Institut de Ciència de Materials de Barcelona) ;
Brandimarte Mendonça, Pedro (Donostia International Physics Center) ;
Brandbyge, Mads (Technical University of Denmark) ;
Cerdá, J. I. (Instituto de Ciencia de Materiales de Madrid) ;
Corsetti, F. (CIC Nanogune BRTA) ;
Cuadrado, Ramón (Institut Català de Nanociència i Nanotecnologia) ;
Dikan, Vladimir (Institut de Ciència de Materials de Barcelona) ;
Ferrer, J. (Universidad de Oviedo) ;
Gale, Julian (Curtin University) ;
García-Fernández, P. (Universidad de Cantabria) ;
García-Suárez, V. M. (Universidad de Oviedo) ;
García, Sandra (Institut Català de Nanociència i Nanotecnologia) ;
Huhs, Georg (Barcelona Supercomputing Center) ;
Illera, Sergio (Institut Català de Nanociència i Nanotecnologia) ;
Korytár, R. (Charles University) ;
Koval, Peter (Tolosa Hiribidea) ;
Lebedeva, Irina S (CIC Nanogune BRTA) ;
Lin, Lin (University of California) ;
López-Tarifa, P. (Centro de Física de Materiales) ;
Mayo, S. G. (Departamento de Física de la Materia Condensada) ;
Mohr, S. (Barcelona Supercomputing Center) ;
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ;
Postnikov, A. (LCP-A2MC) ;
Pouillon, Y. (Universidad de Cantabria) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ;
Robles, R. (Centro de Física de Materiales. Centro Mixto) ;
Sanchez-Portal, Daniel (Donostia International Physics Center) ;
Soler Torroja, José M. (Departamento de Física de la Materia Condensada) ;
Ullah, R. (CIC Nanogune BRTA) ;
Yu, V. W. Z. (Duke University) ;
Junquera, J. (Universidad de Cantabria)
A review of the present status, recent enhancements, and applicability of the Siesta program is presented. Since its debut in the mid-1990s, Siesta's flexibility, efficiency, and free distribution have given advanced materials simulation capabilities to many groups worldwide. [...]
2020 - 10.1063/5.0005077
Journal of chemical physics, Vol. 152, Issue 20 (May 2020) , art. 204108
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6.
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49 p, 10.3 MB |
Green function, quasi-classical Langevin and Kubo-Greenwood methods in quantum thermal transport
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Sevinçli, Hâldun (Izmir Institute of Technology) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia) ;
Cuniberti, Gianaurelio (Dresden Center for Computational Materials Science) ;
Brandbyge, Mads (Technical University of Denmark) ;
Gutiérrez, Rafael (Institute for Materials Science and Max Bergmann Center of Biomaterials) ;
Medrano Sandonas, Leonardo (Max Planck Institute for Physics of Complex Systems)
With the advances in fabrication of materials with feature sizes at the order of nanometers, it has been possible to alter their thermal transport properties dramatically. Miniaturization of device size increases the power density in general, hence faster electronics require better thermal transport, whereas better thermoelectric applications require the opposite. [...]
2019 - 10.1088/1361-648X/ab119a
Journal of Physics Condensed Matter, Vol. 31, Núm. 27 (July 2019) , art. 273003
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7.
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14 p, 1.6 MB |
Localized electronic states at grain boundaries on the surface of graphene and graphite
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Luican-Mayer, Adina (University of Ottawa. Department of Physics) ;
Barrios Vargas, José Eduardo (Institut Català de Nanociència i Nanotecnologia) ;
Falkenberg, Jesper Toft (Technical University of Denmark. Department of Micro- and Nanotechnology) ;
Autès, Gabriel (Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL)) ;
Cummings, Aron (Institut Català de Nanociència i Nanotecnologia) ;
Soriano, David (Institut Català de Nanociència i Nanotecnologia) ;
Li, Guohong (Rutgers University. Department of Physics and Astronomy) ;
Brandbyge, Mads (Technical University of Denmark. Department of Micro- and Nanotechnology) ;
Yazyev, Oleg V. (Institute of Physics. Ecole Polytechnique Fédérale de Lausanne (EPFL)) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia) ;
Yandrei, Eva Y. (Rutgers University. Department of Physics and Astronomy)
Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. [...]
2016 - 10.1088/2053-1583/3/3/031005
2D Materials, Vol. 3, Núm. 3 (September 2016) , art. 031005
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8.
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17 p, 3.3 MB |
Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
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Barrios Vargas, José Eduardo (Institut Català de Nanociència i Nanotecnologia) ;
Falkenberg, Jesper Toft (Technical University of Denmark. Department of Micro- and Nanotechnology) ;
Soriano, David (Institut Català de Nanociència i Nanotecnologia) ;
Cummings, Aron (Institut Català de Nanociència i Nanotecnologia) ;
Brandbyge, Mads (Technical University of Denmark. Department of Micro- and Nanotechnology) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of localized magnetic moments. [...]
2017 - 10.1088/2053-1583/aa59de
2D Materials, Vol. 4, Núm. 2 (June 2017) , article 25009
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9.
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4 p, 283.5 KB |
Scaling theory put into practice : first-principles modeling of transport in doped silicon nanowires
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Markussen, Troels (Technical University of Denmark. Department of Micro- and Nanotechnology) ;
Rurali, Riccardo (Universitat Autònoma de Barcelona. Departament d'Enginyeria Electrònica) ;
Jauho, Antti-Pekka (Technical University of Denmark. Department of Micro- and Nanotechnology) ;
Brandbyge, Mads (Technical University of Denmark. Department of Micro- and Nanotechnology) ;
American Physical Society
We combine the ideas of scaling theory and universal conductance fluctuations with density-functional theory to analyze the conductance properties of doped silicon nanowires. Specifically, we study the crossover from ballistic to diffusive transport in boron or phosphorus doped Si nanowires by computing the mean free path, sample-averaged conductance ⟨G⟩, and sample-to-sample variations std(G) as a function of energy, doping density, wire length, and the radial dopant profile. [...]
2007 - 10.1103/PhysRevLett.99.076803
Physical review letters, Vol. 99, Issue 7 (August 2007) , p. 76803
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