Atomistic Simulations of Novel Materials for the Next-gen All-Solid-State Battery Technology

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Nearing the theoretical limits of conventional Li-ion batteries, the ever-increasing demand for powering today's energy-intensive applications has urged next-generation energy storage technologies. All-solid-state batteries (ASSBs), which utilise a solid electrolyte, have drawn soaring attention as they can (a) mitigate the safety risks associated with the conventional liquid electrolytes; and (b) provide superior battery performances. ASSBs will thus find uses in industries where battery safety and performance are utmost, such as electric vehicles. Some major limitations, however, are yet to be resolved before ASSBs can be fully commercialised, which we strive to tackle at a molecular level in our group through three closely-aligned work programmes run in parallel: (1) Discovering novel ASSB materials with superior performance; (2) Modelling the Solid-Solid Interfaces within ASSBs; and (3) Developing Atomic Layer Deposition (ALD) strategies for ASSB Applications. The student will employ a wide range of state-of-the-art computational modelling methods, also contributing to their development. The research activities will involve the atomistic modelling and discovery of ASSB materials, and first-principles characterization of their various properties, which allow for a direct connection with the experiments, done by collaborators. These tasks require calculations that are run on local, and national-scale high-performance computing (HPC) facilities.