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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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Botti, Silvana
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2024Ni‐Alloyed Copper Iodide Thin Films: Microstructural Features and Functional Performancecitations
- 2024FAIR Data Infrastructure with Enhanced Functionality and Domain Specific Applications
- 2024FAIR Data Infrastructure with Enhanced Functionality and Domain Specific Applications
- 2024Computational prediction and characterization of CuI-based ternary p-type transparent conductors †citations
- 2023Structure prediction and characterization of CuI-based ternary $p$-type transparent conductors
- 2023Optical properties of Ag<sub><i>x</i></sub>Cu<sub>1–<i>x</i></sub>I alloy thin filmscitations
- 2022Computational screening of materials with extreme gap deformation potentialscitations
- 2021Unveiling Planar Defects in Hexagonal Group IV Materials
- 2021Unveiling Planar Defects in Hexagonal Group IV Materialscitations
- 2020Atomic scale structure and its impact on the band gap energy for Cu2Zn(Sn,Ge)Se(4)kesterite alloys
- 2020Atomic scale structure and its impact on the band gap energy for Cu$_{2}$Zn(Sn,Ge)Se$_{4}$ kesterite alloyscitations
- 2019Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylaminecitations
- 2019Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylaminecitations
- 2005Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solidscitations
- 2005Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solidscitations
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document
Structure prediction and characterization of CuI-based ternary $p$-type transparent conductors
Abstract
Zincblende copper iodide has attracted significant interest as a potential material for transparent electronics, thanks to its exceptional light transmission capabilities in the visible range and remarkable hole conductivity. However, remaining challenges hinder the utilization of copper iodide's unique properties in real-world applications. To address this, chalcogen doping has emerged as a viable approach to enhance the hole concentration in copper iodide. In search of further strategies to improve and tune the electronic properties of this transparent semiconductor, we investigate the ternary phase diagram of copper and iodine with sulphur or selenium by performing structure prediction calculations using the minima hopping method. As a result, we find 11 structures located on or near the convex hull, 9 of which are unreported. Based on our band structure calculations, it appears that sulphur and selenium are promising candidates for achieving ternary semiconductors suitable as $p$-type transparent conducting materials. Additionally, our study reveals the presence of unreported phases that exhibit intriguing topological properties. These findings broaden the scope of potential applications for these ternary systems, highlighting the possibility of harnessing their unique electronic characteristics in diverse electronic devices and systems.