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Materials Research Institute



An Elementary Quest for Functional Materials, Prof Aron Walsh, University of Bath

Date: 3 February 2016   Time: 12:30 - 13:30

The design and discovery of functional materials, tailored for applications including energy generation, conversion and storage,
is now possible by combining theoretical chemistry with high-performance computation. The toolkit for materials modelling is
becoming increasingly predictive and powerful [1]; however, we are still behind Linus Pauling's vision: "what is desired in our
quantum theoretical era is the explanation of minimum free energy in terms of atoms or ions and their properties".

I will discuss our recent progress in materials exploration for photoactive semiconductors, metal-organic frameworks and controlling
metastability. This includes the theory of hybrid halide perovskites [2,3], as well as the development of electroactive hybrid frameworks
[4,5]. The inorganic and physical chemistry of metal oxides, sulfides and halides will be explored with an aim of bridging the divide
between calculable properties and experimental observables. In particular, we are interested in the relationship between crystal
and electronic structure, including the role of temperature in dictating properties through lattice vibrations and structural
disorder. The work is funded by the European Research Council and the Royal Society, and employs the UK national supercomputer ARCHER.

1. "The Quest for New Functionality" Nature Chemistry (2015). DOI: 10.1038/nchem.2213
2. "Principles of Chemical Bonding and Band Gap Engineering in Organic?Inorganic Halide Perovskites" Journal of Physical Chemistry C (2015). DOI: 10.1021/jp512420b
3. "Role of Microstructure in the Electron-hole Interaction of Hybrid Lead Halide Perovskites" Nature Photonics (2015). DOI: 10.1038/nphoton.2015.151
4. "Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O)" Journal of the American Chemical Society (2015). DOI: 10.1021/jacs.5b02897
5. “Chemical principles underpinning the performance of the metal–organic framework HKUST-1” Chemical Science (2015). DOI: 10.1039/c5sc01489a

Brief biography: Prof. Aron Walsh is Chair of Materials Theory in the Centre for Sustainable Chemical Technologies at the University of Bath.
He was awarded his Ph.D in chemistry from Trinity College Dublin, completed a postdoctoral position at the National Renewable Energy Laboratory
(USA), and held a Marie Curie fellowship at University College London. His research combines technique development and applications at the
interface between solid-state chemistry and physics. He has published over 180 papers with an h-index of 47. In 2015 he was awarded the
EU-40 prize from the Materials Research Society for his work on the theory of solar energy materials.

Location:  People's Palace LT
Contact:  Rachel Crespo-Otero
Email:  0207 882 8404