| People | Locations | Statistics |
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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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Castelli, Ivano Eligio
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (19/19 displayed)
- 2024Exploring the electronic properties and oxygen vacancy formation in SrTiO3 under straincitations
- 2023Structural and electronic properties of double wall MoSTe nanotubescitations
- 2023Transformations of 2D to 3D Double-Perovskite Nanoplates of Cs2AgBiBr6 Compositioncitations
- 2022Rational Catalyst Design for Higher Propene Partial Electro-oxidation Activity by Alloying Pd with Aucitations
- 2022Bandgap prediction of metal halide perovskites using regression machine learning modelscitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2020Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural networkcitations
- 2019High-Entropy Alloys as a Discovery Platform for Electrocatalysiscitations
- 2019Fe-Doping in Double Perovskite PrBaCo2(1-x)Fe2xO6-δ: Insights into Structural and Electronic Effects to Enhance Oxygen Evolution Catalyst Stabilitycitations
- 2018Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+δ and PrBaCo2O5+δcitations
- 2018Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splittingcitations
- 2017Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Filmscitations
- 2017Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba 2 In 2 O 5 Thin Filmscitations
- 2015Band-gap engineering of functional perovskites through quantum confinement and tunnelingcitations
- 2013Computational Screening of Materials for Water Splitting Applications
- 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
- 2012Computational screening of perovskite metal oxides for optimal solar light capturecitations
Places of action
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article
Exploring the electronic properties and oxygen vacancy formation in SrTiO3 under strain
Abstract
SrTiO<sub>3</sub> (STO) thin films are widely used as substrates in oxide-based devices, and although STO is one of the most studied materials, both experimentally and computationally in its bulk form, the potential for strain engineering of STO thin-films is largely ignored. In this work, we perform Density Functional Theory (DFT) calculations to investigate the tuning of the structural and electronic properties of STO thin films under uni- and biaxial strain. We find that for TiO<sub>2</sub>-terminated STO slab, the band gap changes due to strain are more significant than that of the SrO-terminated surface because the band gap is determined by the TiO<sub>2</sub> layers closer to the surface. Furthermore, we also find that the formation energy of oxygen vacancies depends on the type of strain applied and the position of oxygen vacancies. These findings demonstrate the large and hitherto underexplored perspectives of using strain engineering to modulate the structural and electronic properties of perovskite film materials for a wide variety of energy and electronic applications.