Optimising the Mobility of Nanoporous Oxides

Lead Research Organisation: University of York
Department Name: Physics


The project aims to develop practical strategies to improve the mobility of nanoporous metal oxide films by reducing charge trapping at surface and interfaces. It will combine first principles theoretical modelling with structural, spectroscopic and photophysical materials characterisation, in order to understand charge trapping at an atomistic level and guide material modification strategies to improve mobility. Simulation of transmission electron microscopy will facilitate comparison with experiment. Working closely with our industrial partners (Cristal and DyeSol) we will incorporate optimised nanoporous films in perovskite solar cell devices to demonstrate an improvement in efficiency.


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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509802/1 01/10/2016 31/03/2022
1947610 Studentship EP/N509802/1 01/10/2017 31/03/2021 James Quirk
Description The structure of various extended defects in anatase have been characterised computationally. It has been determined that grain boundaries often do not contribute to charge trapping, but that highly oxygen-deficient anatase can introduce electron traps near the surface and near under-coordinated sites, which would impact the efficiency of devices.
Exploitation Route Predictions regarding size-dependent properties of anatase nanoparticles may be useful to groups attempting to optimise particle morphologies for specific applications.
Sectors Energy

Title First-Principles Modelling of Oxygen-Deficient Anatase TiO2 Nanoparticles 
Description Input and output files relating to density functional theory calculations of oxygen-deficient anatase TiO2 nanoparticles 
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
Impact Dataset corresponding to published work in 10.1021/acs.jpcc.0c06052 
URL https://pure.york.ac.uk/portal/en/datasets/firstprinciples-modelling-of-oxygendeficient-anatase-tio2...
Title Twin Boundary Polaron Trapping 
Description Dataset containing atomic structure of {112} and {110} grain boundaries in anatase, along with optimised structures of polarons trapped at these boundaries. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
Impact The {112} boundary is very commonly observed in experimental samples and the {110} boundary is predicted to be hard to observe but low in formation energy. This work predicts that these boundaries do not trap electrons and only weakly perturb the electronic structure of anatase, making these defect benign for photovoltaic applications. 
URL http://pure.york.ac.uk/portal/en/datasets/electronic-properties-of-112-and-110-twin-boundaries-in-an...
Description Outreach Event 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Public/other audiences
Results and Impact Event held at King's Manor in York. Research teams got a room/stall to demonstrate/discuss their work with the general public. We had explanations of our work and samples of crystals etc to be held/looked at under a microscope. We also had a VR experience were people were 'shrunk' down to the scale of a nanoparticle and could pick up/manipulate nanoparticles of various shapes and sizes and try to compare them to electron microscopy images we presented to them.
Year(s) Of Engagement Activity 2019