| 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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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
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article
Computational screening of perovskite metal oxides for optimal solar light capture
Abstract
One of the possible solutions to the world’s rapidly increasing energy demand is the development of new photoelectrochemical cells with improved light absorption. This requires development of semiconductor materials which have appropriate bandgaps to absorb a large part of the solar spectrum at the same time as being stable in aqueous environments. Here we demonstrate an efficient, computational screening of relevant oxide and oxynitride materials based on electronic structure calculations resulting in the reduction of a vast space of 5400 different materials to only 15 promising candidates. The screening is based on an efficient and reliable way of calculating semiconductor band gaps. The outcome of the screening includes all already known successful materials of the types investigated plus some new ones which warrant further experimental investigation.