| 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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Volz, Kerstin
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (14/14 displayed)
- 2024Excitons in epitaxially grown WS2 on Graphene: a nanometer-resolved EELS and DFT study
- 2024A Small Step for Epitaxy, a Large Step Toward Twist Angle Control in 2D Heterostructurescitations
- 2023Accurate first-principle bandgap predictions in strain-engineered ternary III-V semiconductorscitations
- 2023Kinking of GaP Nanowires Grown in an In Situ (S)TEM Gas Cell Holdercitations
- 2022Understanding the formation of antiphase boundaries in layered oxide cathode materials and their evolution upon electrochemical cycling
- 2022Advanced Analytical Characterization of Interface Degradation in Ni-Rich NCM Cathode Co-Sintered with LATP Solid Electrolytecitations
- 2021Understanding the formation of antiphase boundaries in layered oxide cathode materials and their evolution upon electrochemical cyclingcitations
- 2021Reaction of Li1.3Al0.3Ti1.7(PO4)3 and LiNi0.6Co0.2Mn0.2O2 in co-sintered composite cathodes for solid-state batteriescitations
- 2020Self-assembly of nanovoids in Si microcrystals epitaxially grown on deeply patterned substratescitations
- 2017GaAs 1-x Bi x /GaN y As 1-y type-II quantum wells:novel strain-balanced heterostructures for GaAs-based near- & mid-infrared photonicscitations
- 2017GaAs1−xBix/GaNyAs1−y type-II quantum wells: novel strain-balanced heterostructures for GaAs-based near- and mid-infrared photonicscitations
- 2016Optical gain in GaAsBi/GaAs quantum well diode laserscitations
- 2014Bipolar electric-field enhanced trapping and detrapping of mobile donors in BiFeO3 memristorscitations
- 2010MOVPE growth of III-V solar cells on silicon in 300 mm closed coupled showerhead reactor
Places of action
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document
Accurate first-principle bandgap predictions in strain-engineered ternary III-V semiconductors
Abstract
Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible target structures are hampered by the tremendous effort to optimize the material synthesis for every target structure. We present an approach based on density functional theory efficiently capable of providing the bandgap as a function of composition and strain. Using a specific density functional designed for accurate bandgap computation (TB09) together with a band unfolding procedure and special quasirandom structures, we develop a computational protocol efficiently able to predict bandgaps. The approach's accuracy is validated by comparison to selected experimental data. We thus map the phase space of composition and strain (we call this the 'bandgap phase diagram') for several important III-V compound semiconductors: GaAsP, GaAsN, GaPSb, GaAsSb, GaPBi, and GaAsBi. We show the application of these diagrams for identifying the most promising materials for device design. Furthermore, our computational protocol can easily be generalized to explore the vast chemical space of III-V materials with all other possible combinations of III- and V-elements.