Topic 01-06 : New Oxysulfide Materials as Solid Electrolytes for Solid State Batteries

In the critical areas of electric vehicles and sustainable energy storage, solid-state batteries are attracting considerable attention due to their safety and energy density benefits. This PhD project deals with an exciting study to explore and investigate new lithium and sodium oxysulfide materials for next-generation solid state batteries using computer modelling techniques (at University of Bath, UK) in collaboration with experimental work (at University of Picardie, France).

The oxysulfide systems Li3PO4-Li3PS4 and Na3PO4-Na3PS4 offer a rich variety of new compositions, Li/Na distributions and structural features to develop new solid electrolyte materials for solid-state batteries. It is clear, however, that the precise characterization and fundamental undertstanding of their underlying structural, transport and interface properties are not yet well established, but are cruci al for the discovery and development of new advanced materials.

A key objective of this PhD project is to achieve extensive coupling between computer modelling and experimental work on structural characterization and ionic conductivity. In particular, the programme of work will encompass advanced atomistic modelling work at Bath to investigate the following inter-linking aspects: (i) phase stability and local structures of the oxysulfides; (ii) defect formation energetics and Li - and Na-ion diffusion mechanisms, and (ii) surface structures and grain boundary properties. The modelling results will feed back to the experimental programme and vice versa so that there will be close contact between the two.

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PhD Supervisor :  Saiful Islam (msi20@bath.ac.uk)