| 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
Band-gap engineering of functional perovskites through quantum confinement and tunneling
Abstract
An optimal band gap that allows for a high solar-to-fuel energy conversion efficiency is one of the key factors to achieve sustainability. We investigate computationally the band gaps and optical spectra of functional perovskites composed of layers of the two cubic perovskite semiconductors BaSnO3 and BaTaO2N. Starting from an indirect gap of around 3.3 eV for BaSnO3 and a direct gap of 1.8 eV for BaTaO2N, different layerings can be used to design a direct gap of the functional perovskite between 2.3 and 1.2 eV. The variations of the band gap can be understood in terms of quantum confinement and tunneling. We also calculate the light absorption of the different heterostructures and demonstrate a large sensitivity to the detailed layering.