Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation
Lead Research Organisation:
University of Bath
Department Name: Chemistry
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
People |
ORCID iD |
| Stephen Parker (Principal Investigator) |
Publications
Alvarez-Ruiz D
(2018)
Enhancement of Electrical Conduction and Phonon Scattering in Ga2O3(ZnO)9-In2O3(ZnO)9 Compounds by Modification of Interfaces at the Nanoscale
in Journal of Electronic Materials
Azough F
(2015)
Ba6-3x Nd8+2x Ti18O54 Tungsten Bronze: A New High-Temperature n-Type Oxide Thermoelectric
in Journal of Electronic Materials
Azough F
(2019)
Self-Nanostructuring in SrTiO3: A Novel Strategy for Enhancement of Thermoelectric Response in Oxides.
in ACS applied materials & interfaces
Azough F
(2016)
Tungsten Bronze Barium Neodymium Titanate (Ba(6-3n)Nd(8+2n)Ti(18)O(54)): An Intrinsic Nanostructured Material and Its Defect Distribution.
in Inorganic chemistry
Baran J
(2015)
Tuning Thermoelectric Properties of Misfit Layered Cobaltites by Chemically Induced Strain
in The Journal of Physical Chemistry C
Baran J
(2017)
Structural, Electronic, and Transport Properties of Hybrid SrTiO 3 -Graphene and Carbon Nanoribbon Interfaces
in Chemistry of Materials
Baran J
(2016)
Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxides
in Chemistry of Materials
Brincat N
(2015)
Density functional theory calculations of defective UO2 at U3O7 stoichiometry
in Journal of Nuclear Materials
Brincat N
(2015)
Computer simulation of defect clusters in UO2 and their dependence on composition
in Journal of Nuclear Materials
Brincat NA
(2014)
Ab initio investigation of the UO3 polymorphs: structural properties and thermodynamic stability.
in Inorganic chemistry
| Description | Thermoelectric (TE) devices convert waste heat into electricity and hence can provide supplemental source of energy. A computational procedure to evaluate the thermoelectric value of the material, namely the figure of merit (ZT), was developed. ZT measures of the thermoelectric efficiency and its optimal value is achieved with high Seebeck coefficient, high electrical conductivity and low thermal conductivity. Particular effort has been made on optimizing these parameters by means of nanostructuring (i.e. introduction of grain boundaries and/or nanopores) and band engineering (i.e. doping). Different materials have been exploited, for niche (Cassini probe uses a radioisotope TE generator) to widespread applications (automotive TE generators). Oxides materials are promising materials for thermoelectric application as they are stable at high temperatures, can be synthesized with non-toxic and sustainable metals (unlike the current TE materials), and can be doped with a wide range of elements resulting in n-type and p-type materials. We have made progress in understanding both n and p-type oxide materials. One example from the n-type materials relates to the orthorhombic perovskite, CaMnO3. However, cracking in experimental samples hinders is usage in thermoelectric devices. We were able to resolve this by considering the reduced structures and found that they have a large volume expansion which induces the formation of domains and causes the cracking in experimental samples. The impact of oxygen substoichiometry on the thermoelectric properties was found to be favourable in terms of Seebeck coefficients for certain stoichiometries which explains the large variation of measured values. Further study has however shown that doping the material with Sr helps preventing the cracking and further doping with higher valence transition metals such as Mo and Nb injects electron into the structure improving the electronic TE properties. The work has also been extended by considering bronze materials, which are layered perovskites based structures. Here, we have unravelled the defect chemistry and explained the distribution of Ba and Nd in the structure. This distribution along with the layered structure decreases the the thermal conductivity which in turn improves efficiency. P-type materials have been less explored and hence we have have investigated the potential of one example, namely, misfit layered cobaltite (M2CoO3)0.6CoO2 (M = Mg, Ca, Sr, Ba) materials are promising due to their intrinsic strained built. Our calculations have suggested that thermoelectric efficiency of this material can be tuned by co-doping the rock-salt layer with isovalent alkali earth cations as this generates internal strain between the rock-salt M2CoO3 and hexagonal CoO2 subsystems. Increasing the mass of the cation leads to decoupling of the vibrations between the rock-salt and CoO2 subsystems so that heavier cations enhance phonon scattering. Doping with smaller interlayer cations applies compressive strain to the system, which enhances the Seebeck coefficient. |
| Exploitation Route | The consistent computational procedure to evaluate the figure of merit can be used to screen amongst a large number of materials with different doping and nanostructuring. This could be implemented on a large scale with an iterative procedure generating a library of structures and their thermoelectric properties, such as the US based "Material Project". |
| Sectors | Aerospace, Defence and Marine,Chemicals,Energy,Environment,Transport |
| Description | Whilst commercial devices for converting waste heat into electricity based on traditional materials such as bismuth telluride are reliable, their wider application is restricted by the cost of tellurium, relatively low efficiencies, their low temperature of operation and environmental concerns due to toxicity. Our research has focused on developing oxide materials which are stable and comprising earth abundant elements. The impact is in developing an understanding of the relationship between structure, composition and the conversion heat into electricity, which has been used by our experimental collaborators (University of Manchester). Amongst their other achievements, they have successfully developed patents on oxide containing thermoelectric devices. Although oxide materials do not yet have sufficient performance for commercial exploitation the research has demonstrated that they are very promising for future device applications. |
| Sector | Energy,Transport |
| Description | MISE Functional Materials Network |
| Amount | £30,000 (GBP) |
| Organisation | University of St Andrews |
| Sector | Academic/University |
| Country | United Kingdom |
| Start | 05/2018 |
| End | 08/2018 |
| Description | Realising the Graphene potential |
| Amount | £99,000 (GBP) |
| Funding ID | EP/M50774X/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 04/2015 |
| End | 03/2016 |
| Description | UMIP |
| Amount | £180,000 (GBP) |
| Organisation | University of Manchester |
| Sector | Academic/University |
| Country | United Kingdom |
| Start | 11/2018 |
| End | 02/2020 |
| Title | Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study" |
| Description | Datasets for computer simulations of tilt grain boundaries in SrTiO3, used for lattice dynamics and molecular dynamics calculations. These calculations were used in the paper, "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures: A Computational Study," to demonstrate how nanoscale structural features may be identified that can facilitate thermal transport in technologically important nanostructured materials such as SrTiO3. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| Title | Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling" |
| Description | This dataset contains data underlying results published in the paper "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling". It includes the images obtained from the experimental characterisation and the computer simulation datasets used to perform the molecular dynamics. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2017 |
| Provided To Others? | Yes |
| Title | Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution |
| Description | Accepted 10-Mar-2016 Journal: Inorganic Chemistry The acronym for the configurations is: "% of columns with substitution" - "column number" - "fraction of substitution in each column" 50_COL1_1 and 50_COL3_1 have fully substituted sites in columns types 1 and 3 respectively but only 50% of the columns are substituted. 100_COL2_1 has 100% Ba substitution in columns type 2 and 100% of columns were fully substituted; this is because the unit cell only contains half the number of columns type 2 compared to columns types 1 and 3. 100_COL1_05 and 100_COL3_05 have Ba substitution in 100% of columns type 1 and 3 respectively but only 50% of substitution in each column; substitution was performed such that Ba ions were placed to minimize Coulombic interactions. all calcualtions are performed using the VASP code (vienna ab initio simulation package). all information needed to reproduce the data can be found in the vasprun.xml files for each structure. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2016 |
| Provided To Others? | Yes |
| Title | Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity |
| Description | The research demonstrates that nanostructuring the perovskite oxide SrTiO3 via 3D assemblage of nanocubes leads to a lower the thermal conductivity over a broad range of temperatures. This is particularly valuable in thermoelectric materials applications. The assemblages are comprised of pristine perovskite grain interiors confined by SrO or TiO2-rich interfaces resembling Ruddlesden Popper and Magneli phases. The research also demonstrates that it is possible to generate vibrational fingerprints of the by a combination of lattice and molecular dynamics. TiO2-rich assemblages display splitting of the active modes similar to anatase providing a way to distinguish them from SrO-rich assemblages. Finally, we show that the IR active low vibrational frequencies are sensitive to the structure and could provide an efficient experimental route for identifying and characterizing materials with very low thermal conductivity. The results are in the paper, while the repository contains the structures of all of the related structures used in the lattice and molecular dynamics calculations. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2016 |
| Provided To Others? | Yes |
| Description | Bath University |
| Organisation | University of Bath |
| Department | Department of Chemistry |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Development and characterisation of oxide thermoelectrics |
| Collaborator Contribution | Modelling to understand oxide thermoelectrics |
| Impact | Publications |
| Start Year | 2010 |
| Description | SuperSTEM |
| Organisation | Daresbury Laboratory |
| Country | United Kingdom |
| Sector | Private |
| PI Contribution | Development of novel thermoelectrics |
| Collaborator Contribution | Atom level electron microscopy |
| Impact | publications |
| Start Year | 2009 |
| Description | University of Oulu |
| Organisation | University of Oulu |
| Country | Finland |
| Sector | Academic/University |
| PI Contribution | Collaboration in processing routes for oxide thermoelectrics |
| Collaborator Contribution | Cold sintereing of oxide thermoelectrics |
| Impact | None yet |
| Start Year | 2015 |
| Description | ACerS MCARE Conference Vancouver Canada August 2018 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | ACerS MCARE International Conference on Energy Materials; 700 delegates |
| Year(s) Of Engagement Activity | 2018 |
| Description | Annual MASSIVE Research Workshop on Environmetally Friendly Energy Materials - Weston Super Mere UK |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Annual MASSIVE Research Workshop on Environmetally Friendly Energy Materials - 80 peolple attended; research presentations over two days; invited talks from industry. |
| Year(s) Of Engagement Activity | 2018 |
| Description | CLOSELOOP Energy Materials Workshop, Helsinki Finland November 2018 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | CLOSELOOP Energy Materials Workshop, concerned with environmentally friendly materials, 75 delegates |
| Year(s) Of Engagement Activity | 2018 |
| Description | Energy Materials Network Workshop, Edinburgh, UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | One day international research workshop reviewing developments in energy materials and their applications |
| Year(s) Of Engagement Activity | 2017 |
| Description | European Ceramic Society conference Turin Italy |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Exchange of research activities between over 500 researchers in technical ceramics |
| Year(s) Of Engagement Activity | 2019 |
| URL | https://www.ecers2019.org/ |
| Description | European Microscopy Conference, Lyon |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | talk reporting - Mapping cation-vacancy ordering and oxygen octahedral distortions in A-site deficient perovskites by monochromated core-loss EELS |
| Year(s) Of Engagement Activity | 2016 |
| Description | European Microscopy Conference, Lyon |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Presented talk - Recent applications of high energy and spatial resolution STEM-EELS to energy harvesting materials |
| Year(s) Of Engagement Activity | 2016 |
| Description | European Thermoelectric Conference lLisbon |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Talk reporting - Crystal Structure and High Temperature Thermoelectric Properties of La1/3NbO3 Perovskite |
| Year(s) Of Engagement Activity | 2016 |
| Description | European Thermoelectric Conference lLisbon |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Talk - Effect of sintering aids and annealing time on the thermoelectric properties of Sr0.61Ba0.39Nb2O6-d. |
| Year(s) Of Engagement Activity | 2016 |
| Description | European Thermoelectric Conference lLisbon |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Talk on - The effect of stoichiometry on the crystal structure and thermoelectric properties of Bi2+xSr2Co2Oy |
| Year(s) Of Engagement Activity | 2016 |
| Description | India-UK Thermoelectric Workshop, India Bangalore |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Thre day international research workshop reviewing developments in thermoelectric materials and their applications. Explored possible bids for international collaboration |
| Year(s) Of Engagement Activity | 2018 |
| Description | International Conference on Thermoelectrics, Caen France July 2018 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | International conference thermoelectrics; 600 delegates, presentations over 5 days. |
| Year(s) Of Engagement Activity | 2018 |
| Description | International Thermoelectric Symposium, Dresden |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Talk reporting - Tungsten Bronze Barium Neodymium Titanate (Ba6-3xNd8+2xTi18O54): A new high temperature oxide thermoelectric |
| Year(s) Of Engagement Activity | 2015 |
| Description | MISE Functional Materials workshop Birmingham UK |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | MISE Functional Materials workshop; 70 delegates |
| Year(s) Of Engagement Activity | 2018 |
| Description | Materials Research Society Annual Meeting Arizona |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Talk reporting - Thermoelectric Graphene-Strontium Titanate composites with High ZT and Wide Operating window - to international research audience |
| Year(s) Of Engagement Activity | 2016 |
| Description | Novel Energy Materials Workshop - lLverpool UK |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Series of presentations on Novel Energy Materials - 60 people attended; Liverpool University |
| Year(s) Of Engagement Activity | 2018 |
| Description | PacRim International Conference Hawaii USA |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | PacRim International Conference Hawaii USA; session concerned with energy materials |
| Year(s) Of Engagement Activity | 2017 |
| Description | Royal Society Discussion Meeting on Energy Materials Buckinhamshire UK |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Royal Society Discussion Meeting on Energy Materials; 80 delegates |
| Year(s) Of Engagement Activity | 2018 |
| Description | Thermoelectric Materials Symposium Japan |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Talk reporting - High ZT Graphene-Strontium Titanate Thermoelectric Composites - to international audience |
| Year(s) Of Engagement Activity | 2015 |
| Description | Thermoelectric Network Meeting in Edinburgh UK |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | One day workshop on thermoelectric energy materials and devices - EPSRC Thermoelectric Network |
| Year(s) Of Engagement Activity | 2018 |
| Description | Thermoelectric Network Workshop, Edinburgh, UK |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | One day international research workshop reviewing developments in thermoelectric materials and their applications |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://www.thermoelectricnetwork.com/home.html |
| Description | Thermoelectric Network Workshop, Glasgow UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | One day workshop on progress in thermoelectric materials and their applications |
| Year(s) Of Engagement Activity | 2016 |
| URL | http://www.thermoelectricnetwork.com/home.html |
| Description | Thermoelectric Network Workshop, Manchester, UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Two day international research workshop reviewing developments in thermoelectric materials and their applications |
| Year(s) Of Engagement Activity | 2017 |
| URL | http://www.thermoelectricnetwork.com/home.html |
| Description | Thermoelectric Network Workshop, Manchester, UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Series of presentations by specialist on thermoelectrics defining the status of the field and needs for future development |
| Year(s) Of Engagement Activity | 2014 |
| URL | http://www.thermoelectricnetwork.com/home.html |
| Description | Thermoelectric Network Workshop, NPL Teddington, UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | One day workshop on research developments in thermoelectrics, and one day training event on measurement techniques for thermoelectrics |
| Year(s) Of Engagement Activity | 2016 |
| URL | http://www.thermoelectricnetwork.com/home.html |
| Description | Thermoelectric Network Workshop, Reading UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Study participants or study members |
| Results and Impact | One day workshop on techniques and applications in thermoelectrics, followed by one day Trainng Event for younger workers - theme of modelling in Thermoelectrcs |
| Year(s) Of Engagement Activity | 2015 |
| Description | Thermoelectric Network Workshop, Southamton, UK |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Undergraduate students |
| Results and Impact | One day international research workshop reviewing developments in thermoelectric materials and their applications |
| Year(s) Of Engagement Activity | 2017 |
| Description | Thermoelectric Network Workshop, loughborough UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Series of presentations by specialist on thermoelectrics concerned with engineering applications. Training event for postgraduate students and young researchers concerned with use of thermoelectrics for automotive applications |
| Year(s) Of Engagement Activity | 2015 |
| URL | http://www.thermoelectricnetwork.com/home.html |
| Description | Thermoelectric Network meeting London UK |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Thermoelectric network meeting for exchange of reseach information between researchers in energy materials |
| Year(s) Of Engagement Activity | 2019 |
| URL | http://www.thermoelectricnetwork.com/past-meetings-2019.html |