Joseph M. Flitcroft
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View article: Thermoelectric performance of oriented SrTiO3 nanofilms containing Σ3{111} grain boundary interfaces
Thermoelectric performance of oriented SrTiO3 nanofilms containing Σ3{111} grain boundary interfaces Open
View article: The effect of co-adsorbed H2O2, CO2 and H2O on CeO2 nanoparticle morphology: A density-functional theory study
The effect of co-adsorbed H2O2, CO2 and H2O on CeO2 nanoparticle morphology: A density-functional theory study Open
View article: Modelling phosphate and arsenate adsorption on cerium dioxide: A density functional theory study
Modelling phosphate and arsenate adsorption on cerium dioxide: A density functional theory study Open
View article: Impact of Crystal Structure on the Thermoelectric Properties of n-Type SrTiO3
Impact of Crystal Structure on the Thermoelectric Properties of n-Type SrTiO3 Open
We present a detailed first-principles study of the electrical and thermal transport, and the thermoelectric figure of merit zT , of the oxide perovskite SrTiO3 in the orthorhombic Pnma, tetragonal I4/mcm and cubic Pm-3m phases. Analysis o…
View article: Thermoelectric properties and figure of merit of Cu2ZnSnS4
Thermoelectric properties and figure of merit of Cu2ZnSnS4 Open
Thermoelectric (TE) power is a leading technology for addressing energy waste, and the quaternary sulphide Cu2ZnSnS4 (CZTS) is of considerable interest for lightweight and flexible thin-film devices. However, the large variation in the fig…
View article: Thermoelectric properties and figure of merit of Cu <sub>2</sub> ZnSnS <sub>4</sub>
Thermoelectric properties and figure of merit of Cu <sub>2</sub> ZnSnS <sub>4</sub> Open
A comprehensive modelling study of Cu 2 ZnSnS 4 provides reference predictions for the thermoelectric properties and identifies an optimal crystallite size of 5–10 nm to yield a high-temperature figure of merit ZT > 1.
View article: Impact of crystal structure on the thermoelectric properties of n-type SrTiO <sub>3</sub>
Impact of crystal structure on the thermoelectric properties of n-type SrTiO <sub>3</sub> Open
Ab initio modelling is used to explore the impact of crystal structure on the thermoelectric performance of SrTiO 3 and highlights a balance between the electrical and thermal transport that is optimised in the hypothetical orthorhombic Pn…
View article: Thermoelectric properties of the low-spin lanthanide cobalate perovskites LaCoO<sub>3</sub>, PrCoO<sub>3</sub>, and NdCoO<sub>3</sub> from first-principles calculations
Thermoelectric properties of the low-spin lanthanide cobalate perovskites LaCoO<sub>3</sub>, PrCoO<sub>3</sub>, and NdCoO<sub>3</sub> from first-principles calculations Open
We predict the thermoelectric figure of merit ZT of the lanthanide cobalates LaCoO 3 , PrCoO 3 and NdCoO 3 , and show that these materials could be novel high-performance oxide TEs if the thermal spin crossover can be suppressed with n -ty…
View article: Amorphous-like thermal conductivity and high thermoelectric figure of merit in “π” SnS and SnSe
Amorphous-like thermal conductivity and high thermoelectric figure of merit in “π” SnS and SnSe Open
Using state-of-the-art ab initio modelling, we predict the structurally-complex “π” phases of SnS and SnSe to show glass-like thermal conductivity and a low-temperature figure of merit ZT > 1 if they can be stabilised with heavy n-type dop…
View article: Amorphous-like thermal conductivity and high thermoelectric figure of merit in “π” SnS and SnSe
Amorphous-like thermal conductivity and high thermoelectric figure of merit in “π” SnS and SnSe Open
We present a detailed first-principles characterisation of the thermoelectric performance of the cubic “π” phases of SnS and SnSe. The complex structures push the “particle-like” contribution to the lattice thermal conductivity, κlatt, bel…
View article: Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study
Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study Open
Among the most pressing challenges faced by the UK nuclear industry is how to safely handle its large stockpile of plutonium dioxide. In particular, understanding how the exposed surfaces interact with the environment is critical to establ…
View article: Thermoelectric properties of the bismuth oxychalcogenides Bi<sub>2</sub>SO<sub>2</sub>, Bi<sub>2</sub>SeO<sub>2</sub> and Bi<sub>2</sub>TeO<sub>2</sub>
Thermoelectric properties of the bismuth oxychalcogenides Bi<sub>2</sub>SO<sub>2</sub>, Bi<sub>2</sub>SeO<sub>2</sub> and Bi<sub>2</sub>TeO<sub>2</sub> Open
We present a detailed theoretical study of the thermoelectric properties of the bismuth oxychalcogenides Bi 2 ChO 2 (Ch = S, Se, Te). The electrical transport is modelled using semi-classical Boltzmann transport theory with electronic stru…
View article: Composition-dependent morphologies of CeO<sub>2</sub> nanoparticles in the presence of Co-adsorbed H<sub>2</sub>O and CO<sub>2</sub>: a density functional theory study
Composition-dependent morphologies of CeO<sub>2</sub> nanoparticles in the presence of Co-adsorbed H<sub>2</sub>O and CO<sub>2</sub>: a density functional theory study Open
A theoretical framework for analysing surface speciation and predicting the thermodynamically stable particle morphologies accessible under a set of environmental conditions. This is applied to cerium dioxide but can be used on other mater…
View article: Composition-Dependent Morphology of Stoichiometric and Oxygen Deficient Puo2 Nanoparticles in the Presence of H2o and Co2: A Density-Functional Theory Study
Composition-Dependent Morphology of Stoichiometric and Oxygen Deficient Puo2 Nanoparticles in the Presence of H2o and Co2: A Density-Functional Theory Study Open
View article: First-principles modelling of the thermoelectric properties of n-type CaTiO<sub>3</sub>, SrTiO<sub>3</sub> and BaTiO<sub>3</sub>
First-principles modelling of the thermoelectric properties of n-type CaTiO<sub>3</sub>, SrTiO<sub>3</sub> and BaTiO<sub>3</sub> Open
We benchmark a fully ab initio modelling workflow for predicting the electrical and thermal transport properties and thermoelectric figure of merit ZT on three oxide perovskites, viz. orthorhombic CaTiO 3 , tetragonal SrTiO 3 and rhombohed…
View article: BiVO<sub>4</sub> Photoanodes Enhanced with Metal Phosphide Co‐Catalysts: Relevant Properties to Boost Photoanode Performance
BiVO<sub>4</sub> Photoanodes Enhanced with Metal Phosphide Co‐Catalysts: Relevant Properties to Boost Photoanode Performance Open
Achieving highly performant photoanodes for oxygen evolution is key to developing photoelectrochemical devices for solar water splitting. In this work, BiVO 4 photoanodes are enhanced with a series of core–shell structured bimetallic nicke…
View article: Thermoelectric Properties of the Bismuth Oxychalcogenides Bi2SO2, Bi2SeO2 and Bi2TeO2
Thermoelectric Properties of the Bismuth Oxychalcogenides Bi2SO2, Bi2SeO2 and Bi2TeO2 Open
We present a detailed theoretical study of the thermoelectric properties of the bismuth oxychalcogenides Bi2ChO2 (Ch = S, Se, Te). The electrical transport is modelled using semi-classical Boltzmann transport theory with electronic structu…
View article: Thermoelectric Properties of n-type CaTiO3, SrTiO3 and BaTiO3
Thermoelectric Properties of n-type CaTiO3, SrTiO3 and BaTiO3 Open
Mitigating anthropogenic climate change requires a package of technologies including methods to enhance the efficiency of the energy-intensive transportation and industry sectors. Thermoelectric (TE) power, which harnesses the Seebeck effe…
View article: Thermoelectric properties of Pnma and R3m GeS and GeSe
Thermoelectric properties of Pnma and R3m GeS and GeSe Open
With ∼60 % of global energy lost as heat, technologies such as thermoelectric generators (TEGs) are an important route to enhancing the efficiency of energy-intensive processes. Optimising thermoelectric (TE) materials requires balancing a…
View article: Aging mechanisms of nanoceria and pathways for preserving optimum morphology
Aging mechanisms of nanoceria and pathways for preserving optimum morphology Open
View article: Thermoelectric properties of <i>Pnma</i> and <i>R</i>3<i>m</i> GeS and GeSe
Thermoelectric properties of <i>Pnma</i> and <i>R</i>3<i>m</i> GeS and GeSe Open
A fully ab initio modelling workflow is used to predict the thermoelectric figure of merit ZT of the Pnma and R 3 m phases of GeS and GeSe. Our results suggest that n-type GeSe may be a good partner for p-type SnSe in a thermoelectric coup…
View article: Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology
Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology Open
View article: Quantum Confined High-Entropy Lanthanide Oxysulfide Colloidal Nanocrystals
Quantum Confined High-Entropy Lanthanide Oxysulfide Colloidal Nanocrystals Open
We have synthesized the first reported example of quantum confined high-entropy (HE) nanoparticles, using the lanthanide oxysulfide, Ln2SO2, system as the host phase for an equimolar mixture of Pr, Nd, Gd, Dy, and Er.…
View article: Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates
Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates Open
The potential of thermoelectric power to reduce energy waste and mitigate climate change has led to renewed interest in “phonon-glass electron-crystal” materials, of which the inorganic clathrates are an archetypal example. In this work we…
View article: Thermoelectric Properties of Pnma and Rocksalt SnS and SnSe
Thermoelectric Properties of Pnma and Rocksalt SnS and SnSe Open
Thermoelectric materials convert waste heat to electricity and are part of the package of technologies needed to limit global warming. The tin chalcogenides SnS and SnSe are promising candidate thermoelectrics, with orthorhombic SnSe showi…
View article: Structural dynamics of Schottky and Frenkel defects in ThO<sub>2</sub>: a density-functional theory study
Structural dynamics of Schottky and Frenkel defects in ThO<sub>2</sub>: a density-functional theory study Open
First-principles modelling is used to study the intrinsic Schottky and Frenkel defects in ThO 2 and their impact on the structural dynamics and thermal transport.
View article: Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO<sub>3</sub> and La-Doped SrTiO<sub>3</sub> Materials: A Density Functional Theory Study
Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO<sub>3</sub> and La-Doped SrTiO<sub>3</sub> Materials: A Density Functional Theory Study Open
We present a detailed theoretical investigation of the interaction of graphene with the SrO-terminated (001) surface of pristine and La-doped SrTiO3. The adsorption of graphene is thermodynamically favorable with interfacial ads…
View article: Tomographic Study of Mesopore Formation in Ceria Nanorods
Tomographic Study of Mesopore Formation in Ceria Nanorods Open
Porosity in functional oxide nanorods is a recently discovered new type of microstructure, which is not yet fully understood and still under evaluation for its impact on applications in catalysis and gas/ion storage. Here we explore the sh…
View article: The energetics of carbonated PuO<sub>2</sub> surfaces affects nanoparticle morphology: a DFT+<i>U</i> study
The energetics of carbonated PuO<sub>2</sub> surfaces affects nanoparticle morphology: a DFT+<i>U</i> study Open
DFT modelling has revealed that the adsorption of CO2 on PuO2 surfaces has an impact on the material's nanoparticle morphology.
View article: Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles
Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles Open
The surface structure and composition of functional materials are well known to be critically important factors controlling the surface reactivity. However, when doped the surface composition will change and the challenge is to identify it…