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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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Parker, Stephen C.
University of Bath
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (33/33 displayed)
- 2024Genetic algorithm assisted multiscale modeling of grain boundary segregation of Al in ZnO and its correlation with nominal dopant concentrationcitations
- 2024Composition-dependent morphologies of CeO2 nanoparticles in the presence of Co-adsorbed H2O and CO2citations
- 2024A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxidescitations
- 2024Composition-dependent morphologies of CeO 2 nanoparticles in the presence of Co-adsorbed H 2 O and CO 2 : a density functional theory studycitations
- 2023A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocompositescitations
- 2021Partially anion-ordered cerium niobium oxynitride perovskite phase with a small band gapcitations
- 2020Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductorscitations
- 2019Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n(S 1- xSe x) m Solid Solutions for Energy Applicationscitations
- 2019Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S 1– x Se x) m Solid Solutions for Energy Applicationscitations
- 2019An introduction to classical molecular dynamics simulation for experimental scattering userscitations
- 2018Prospects for Engineering Thermoelectric Properties in La 1/3 NbO 3 Ceramics Revealed via Atomic-Level Characterization and Modelingcitations
- 2017cemffcitations
- 2017Structural, Electronic and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfacescitations
- 2017cemff : A force field database for cementitious materials including validations, applications and opportunitiescitations
- 2017Structure and properties of some layered U2O5 phasescitations
- 2017cemff: a force field database for cementitious materials including validations, applications and opportunitiescitations
- 2016Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressurecitations
- 2016The role of structure and defect chemistry in high-performance thermoelectric bismuth strontium cobalt oxidescitations
- 2016Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxidescitations
- 2016Ba6−3xNd8+2xTi18O54 Tungsten Bronzecitations
- 2015High-temperature thermoelectric properties of (1 − x) SrTiO3 − (x) La1/3NbO3 ceramic solid solutioncitations
- 2015Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductorscitations
- 2014The Shape of TiO2-B Nanoparticlescitations
- 2014Defect chemistry of Ti and Fe impurities and aggregates in Al 2 O 3citations
- 2014Mechanical properties of mesoporous ceria nanoarchitecturescitations
- 2013Morphology and surface analysis of pure and doped cuboidal ceria nanoparticlescitations
- 2013Atomistic modeling of the sorption free energy of dioxins at clay-water interfacescitations
- 2012Cationic surface reconstructions on cerium oxide nanocrystals: an aberration-corrected HRTEM studycitations
- 2012Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO2citations
- 2012Study of surfaces and morphologies of proteic sol–gel derived barium aluminate nanopowders: An experimental and computational studycitations
- 2011Electron hopping rate measurements in ITO junctions: Charge diffusion in a layer-by-layer deposited ruthenium(II)-bis(benzimidazolyl)pyridine-phosphonate-TiO2 filmcitations
- 2010ElAM: A computer program for the analysis and representation of anisotropic elastic propertiescitations
- 2008Atomistic Simulation of Y-Doped alpha-Alumina Interfacescitations
Places of action
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article
Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxides
Abstract
[Bi₀.₈₇SrO₂]₂[CoO₂]₁.₈₂ (BSCO) is one of the best p-type thermoelectric oxides but its structural and electronic properties are still poorly understood. BSCO is a misfit-layered compound consisting of an incommensurate stacking of hexagonal CoO₂ and double rock-salt BiSrO₂ layers. Here we combine experimental and computational approaches to investigate its crystallographic and electronic structure as well as thermoelectric transport properties. Considering different approximations for the subsystems stacking, we present a structural model that agrees well with both bulk and atomic-scale experimental data. This model, which suggests a level of Bi deficiency in the rock-salt layers, is then used to discuss the material’s electronic, magnetic, and transport properties. We show that Bi deficiency leads to a band gap opening and increases p-type electronic conductivity due to the formation of Co⁴+ species that serve as itinerant holes within the predominantly Co³+ framework of the CoO₂ layer. We validate these predictions using electron energy loss spectroscopy in the scanning transmission electron microscope. The relationship between the hole-doping mechanism and the changes of the local structure (in particular the level of Bi deficiency) is evaluated. The reliability of the simulations is supported by the calculated temperature dependence of the Seebeck coefficient, in good agreement with experimental measurements.