| People | Locations | Statistics |
|---|---|---|
| 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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Vegge, Tejs
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (36/36 displayed)
- 2024Exploring the electronic properties and oxygen vacancy formation in SrTiO 3 under straincitations
- 2024Exploring the electronic properties and oxygen vacancy formation in SrTiO3 under straincitations
- 2023Structural and electronic properties of double wall MoSTe nanotubescitations
- 2022Dual Role of Mo 6 S 8 in Polysulfide Conversion and Shuttle for Mg–S Batteriescitations
- 2022Modeling the Solid Electrolyte Interphase:Machine Learning as a Game Changer?citations
- 2022Phase-Field Investigation of Lithium Electrodeposition at Different Applied Overpotentials and Operating Temperaturescitations
- 2022Dual Role of Mo<sub>6</sub>S<sub>8</sub> in Polysulfide Conversion and Shuttle for Mg–S Batteriescitations
- 2022Modeling the Solid Electrolyte Interphasecitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2020Multi‐Electron Reactions Enabled by Anion‐Based Redox Chemistry for High‐Energy Multivalent Rechargeable Batteriescitations
- 2020Materials for hydrogen-based energy storage – past, recent progress and future outlookcitations
- 2020Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteriescitations
- 2020Multi‐electron reactions enabled by anion‐based redox chemistry for high‐energy multivalent rechargeable batteries
- 2019The influence of silica surface groups on the Li-ion conductivity of LiBH4/SiO2 nanocompositescitations
- 2019Improved cycling stability in high-capacity Li-rich vanadium containing disordered rock salt oxyfluoride cathodescitations
- 2018Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxidescitations
- 2016A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodescitations
- 2016A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO 3 Battery Electrodescitations
- 2015Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces
- 2015Nanoconfined LiBH 4 as a Fast Lithium Ion Conductorcitations
- 2015Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Studycitations
- 2015Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO 2 Interface: A Synergetic Computational and Experimental Studycitations
- 2014Ionic conductivity and the formation of cubic CaH 2 in the LiBH 4 -Ca(BH 4 ) 2 compositecitations
- 2014Ionic conductivity and the formation of cubic CaH2 in the LiBH4-Ca(BH4)2 compositecitations
- 2014Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8Cl2citations
- 2013First Principles Investigation of Zinc-anode Dissolution in Zinc-air Batteriescitations
- 2012The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopycitations
- 2012Dynamical Properties of a Ru/MgAl2O4 Catalyst during Reduction and Dry Methane Reformingcitations
- 2010Combined in situ small and wide angle X-ray scattering studies of TiO2 nano-particle annealing to 1023 Kcitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2007Nanoscale structural characterization of Mg(NH 3 ) 6 Cl 2 during NH 3 desorption:An in situ small angle X-ray scattering studycitations
- 2007Nanoscale structural characterization of Mg(NH3)6Cl2 during NH3 desorptioncitations
- 2006Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffractioncitations
- 2004Dehydrogenation kinetics for pure and nickel-doped magnesium hydride investigated by in-situ, time-resolved powder diffraction (poster)
Places of action
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article
Band structure of MoSTe Janus nanotubes
Abstract
Nanotubes generated by rolling up transition metal dichalcogenide Janus monolayers are a new class of low-dimensional materials, which are expected to display unique electronic properties compared to their parent 2D and 3D structures. Here, we investigate the band structure of <b>1<i>H</i></b>-MoSTe Janus armchair and zigzag nanotubes, which were recently hypothesized to be stable as single-walled structures with radii of only a few nanometers. We first investigate the most stable nanotube sizes and assess the influence of quantum confinement and curvature on the band structures showing that these are heavily modified by curvature while confinement effects are negligible. The curvature dependence is then further studied by analyzing the band gap dependence on the nanotube radius, where band gap changes as large as 0.5eV are observed. By investigating the band edge positions and orbital projected density of states for different tube sizes, we find that this high sensitivity is mainly attributed to the Mo d-states in the conduction band.