| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Jacobsen, Karsten Wedel
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (30/30 displayed)
- 2020Minimum-strain symmetrization of Bravais latticescitations
- 2019High-Entropy Alloys as a Discovery Platform for Electrocatalysiscitations
- 2019Shining Light on Sulfide Perovskites: LaYS 3 Material Properties and Solar Cellscitations
- 2019Shining Light on Sulfide Perovskites: LaYS3 Material Properties and Solar Cellscitations
- 2018Machine learning-based screening of complex molecules for polymer solar cellscitations
- 2018Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splittingcitations
- 2017Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS 3citations
- 2017Nanocrystalline metals: Roughness in flatlandcitations
- 2017Determination of low-strain interfaces via geometric matchingcitations
- 2017Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3citations
- 2016Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structurescitations
- 2016Defect-Tolerant Monolayer Transition Metal Dichalcogenidescitations
- 2015Band-gap engineering of functional perovskites through quantum confinement and tunnelingcitations
- 2013Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splittingcitations
- 2013Stability and bandgaps of layered perovskites for one- and two-photon water splittingcitations
- 2013Density functional theory studies of transition metal nanoparticles in catalysis
- 2012Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory studycitations
- 2012Computational screening of perovskite metal oxides for optimal solar light capturecitations
- 2012Spatially resolved quantum plasmon modes in metallic nano-films from first-principles
- 2011Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substrates:First-Principles Calculationscitations
- 2011Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substratescitations
- 2011Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfacescitations
- 2010Computer simulations of nanoindentation in Mg-Cu and Cu-Zr metallic glassescitations
- 2010Computer simulations of nanoindentation in Mg-Cu and Cu-Zr metallic glassescitations
- 2010Graphene on metals: A van der Waals density functional studycitations
- 2006Atomistic simulation study of the shear-band deformation mechanism in Mg-Cu metallic glassescitations
- 2004Simulation of Cu-Mg metallic glass: Thermodynamics and structurecitations
- 2004Atomistic simulations of Mg-Cu metallic glasses: Mechanical propertiescitations
- 2004Simulations of intergranular fracture in nanocrystalline molybdenumcitations
- 2003A maximum in the strength of nanocrystalline copper
Places of action
| Organizations | Location | People |
|---|
article
Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures
Abstract
We explore the possibility of modulating the electronic band edges of the transition metal dichalcogenides (TMD) via alloying of different semiconductors within the same group (intra-group alloying). The stability of the ordered alloys is assessed from the calculated mixing enthalpy which is found to be close to zero for several alloys and below 20 meV/atom for all the alloys. We explore to what extent the electronic properties like the band gap and band edge positions of the alloy can be evaluated by taking the weighted average of the corresponding properties of the pristine systems. In general, this approach works well with the only exception being Cr containing compounds. Because the calculated properties of the alloys are very similar to the weighted averages, we expect that the trends observed for the ordered alloys will also hold for more realistic disordered alloys