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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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Zakutayev, Andriy
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (26/26 displayed)
- 2023Is Cu3-xP a Semiconductor, a Metal, or a Semimetal?citations
- 2023Autonomous sputter synthesis of thin film nitrides with composition controlled by Bayesian optimization of optical plasma emissioncitations
- 2023Is Cu 3-x P a Semiconductor, a Metal, or a Semimetal?citations
- 2022Crystallize It before It diffusescitations
- 2022Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films
- 2022Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films.
- 2020Templated growth of metastable polymorphs on amorphous substrates with seed layerscitations
- 2020Wurtzite materials in alloys of rock salt compoundscitations
- 2019Electron scattering mechanisms in polycrystalline sputtered zinc tin oxynitride thin filmscitations
- 2018The 2019 materials by design roadmapcitations
- 2018Stabilization of wide band-gap p-type wurtzite MnTe thin films on amorphous substratescitations
- 2018Implications of heterostructural alloying for enhanced piezoelectric performance of (Al,Sc)Ncitations
- 2018Combinatorial Nitrogen Gradients in Sputtered Thin Filmscitations
- 2018Negative-pressure polymorphs made by heterostructural alloyingcitations
- 2018Characterization of Elastic Modulus Across the (Al 1– x Sc x )N System Using DFT and Substrate-Effect-Corrected Nanoindentationcitations
- 2017Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1−xCaxSecitations
- 2017Novel phase diagram behavior and materials design in heterostructural semiconductor alloyscitations
- 2017Novel phase diagram behavior and materials design in heterostructural semiconductor alloyscitations
- 2017Monte Carlo simulations of disorder in <math><mrow><mi>ZnSn</mi><msub><mi mathvariant='normal'>N</mi><mn>2</mn></msub></mrow></math> and the effects on the electronic structurecitations
- 2017Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn 1- x Ca x Secitations
- 2017Design of metastable tin titanium nitride semiconductor alloyscitations
- 2016A review of defects and disorder in multinary tetrahedrally bonded semiconductors [Defects and disorder in multinary tetrahedrally bonded semiconductors studied by experiment and theory]citations
- 2016Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structurescitations
- 2016Synthesis and characterization of (Sn,Zn)O alloyscitations
- 2015Design of Semiconducting Tetrahedral <math display="inline"> <mrow> <msub> <mrow> <mi>Mn</mi> </mrow> <mrow> <mn>1</mn> <mo>₋</mo> <mi>x</mi> </mrow> </msub> <msub> <mrow> <mi>Zn</mi> </mrow> <mrow> <mi>x</mi> </mrow> </msub> <mi mathvariant="normal">O</mi> </mrow> </math> Alloys and Their Application to Solar Water Splittingcitations
- 2012Surface Origin of High Conductivities in Undoped In2O3 Thin Filmscitations
Places of action
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article
Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures
Abstract
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. Furthermore, this observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn<sub>3</sub>N<sub>4</sub> spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.