| 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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Schorr, Susan
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (19/19 displayed)
- 2024The big bang of halide perovskites: The starting point of crystallization
- 2023Understanding the growth mechanism of BaZrS3 chalcogenide perovskite thin films from sulfurized oxide precursors
- 2023Understanding the growth mechanism of BaZrS 3 chalcogenide perovskite thin films from sulfurized oxide precursorscitations
- 2023Synergistic Role of Water and Oxygen Leads to Degradation in Formamidinium-Based Halide Perovskites
- 2023Synergistic Role of Water and Oxygen Leads to Degradation in Formamidinium-Based Halide Perovskitescitations
- 2023Solvent and A-Site Cation Control Preferred Crystallographic Orientation in Bromine-Based Perovskite Thin Films
- 2023Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3
- 2023Understanding the growth mechanism of BaZrS<sub>3</sub> chalcogenide perovskite thin films from sulfurized oxide precursorscitations
- 2023Stability of Cu2ZnSnSe4/CdS heterojunction based solar cells under soft post-deposition thermal treatmentscitations
- 2020The influence of deuteration on the crystal structure of hybrid halide perovskites: a temperature-dependent neutron diffraction study of FAPbBr(3)citations
- 2020Metal-containing ceramic nanocomposites synthesized from metal acetates and polysilazane
- 2020Atomic scale structure and its impact on the band gap energy for Cu2Zn(Sn,Ge)Se(4)kesterite alloys
- 2020The influence of deuteration on the crystal structureof hybrid halide perovskites ; a temperature-depen-dent neutron diffraction study of FAPbBr3
- 2020Atomic scale structure and its impact on the band gap energy for Cu$_{2}$Zn(Sn,Ge)Se$_{4}$ kesterite alloyscitations
- 2019The Role of Bulk and Interface Recombination in High-Efficiency Low-Dimensional Perovskite Solar Cellscitations
- 2019The Role of Bulk and Interface Recombination in High‐Efficiency Low‐Dimensional Perovskite Solar Cellscitations
- 2019The Effect of Copper Vacancies on the Anion Position of Chalcopyrite Type CuGaS<sub>2</sub>citations
- 2018Synthesis, theoretical and experimental characterisation of thin film Cu2Sn1-xGexS3 ternary alloys (x = 0 to 1): Homogeneous intermixing of Sn and Gecitations
- 2009Structural Properties of Chalcopyrite-related 1:3:5 Copper-poor Compounds and their Influence on Thin-film Devicescitations
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article
The Effect of Copper Vacancies on the Anion Position of Chalcopyrite Type CuGaS<sub>2</sub>
Abstract
<jats:sec><jats:label /><jats:p>The prediction of structural parameters and optoelectronic properties of compound semiconductors is very important. However, calculations often neglect chemical variability and structural defects. In chalcopyrite type semiconductors one of the major defects are copper vacancies (<jats:italic>V</jats:italic><jats:sub>Cu</jats:sub>). The four cation neighbors of the anion determine its position in the chalcopyrite type structure expressed by the Wyckoff position 8d (<jats:italic>x</jats:italic>, 1/4, 1/8). Intrinsic point defects like <jats:italic>V</jats:italic><jats:sub>Cu</jats:sub> and anti‐sites may cause variations of the anion position in the middle of the cation tetrahedron, especially in the anion position parameter <jats:italic>x</jats:italic>. For stoichiometric chalcopyrite type compounds a formalism according to the principle of conservation of tetrahedral bonds (CTB) can be applied to calculate the anion position parameter, but it fails in the case of off‐stoichiometric chalcopyrites. This case study of chalcopyrite type CuGaS<jats:sub>2</jats:sub> and Mn‐substituted GuGaS<jats:sub>2</jats:sub> shows that the experimentally determined anion position parameter <jats:italic>x</jats:italic> deviate from values calculated by CTB approach. The systematic investigation of off‐stoichiometric CuGaS<jats:sub>2</jats:sub> and Mn‐substituted GuGaS<jats:sub>2</jats:sub> demonstrates the effect of copper vacancies on the average radii of the cation sites (Wyckoff positions 4a and 4b) as well as on the anion position parameter <jats:italic>x</jats:italic>. By applying an elaborated CTB approach implementing copper vacancies an agreement between experimental and calculated anion position parameter <jats:italic>x</jats:italic> can be obtained.</jats:p></jats:sec>