The second third of the year has involved studies of new photo-active materials (including one previously unknown) and a quaternary high-temperature antiferromagnet.
- "Bandgap engineering of ZnSnP2 for high-efficiency solar cells" D. O. Scanlon and A. Walsh, Applied Physics Letters 100, 251911 (2012).
As the demand for solar cells increases, diversity in the materials (and source elements) involved is essential. ZnSnP2 is one very interesting case, where a single material system has the potential for high-efficiency light-to-electricity conversion. This work resulted from a collaboration with Dr. David Scanlon, currently a Ramsay Fellow at University College London.
- "A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn2TiO4 from computational chemistry" L. A. Burton and A. Walsh, Journal of Solid-State Chemistry 196, 157 (2012).
My PhD research on lone pairs in the solid-state was reborn during my postdoctoral work, when I came across BiVO4 as a promising photocatalyst for H2 production from water. The Bi(III) ion has a stereochemically active 6s2 lone pair, which results in a reduced ionisation potential for the material. Sn2TiO4 is a novel analog, which combines Sn(II) and Ti(IV), and was one of the first projects for my PhD student Lee Burton.
- "Magnetic properties of Fe2GeMo3N; an experimental and computational study" P. D. Battle, L. A. Sviridov, R. J. Woolley, F. Grandjean, G. J. Long, C. R. A. Catlow, A. A. Sokol, A. Walsh and S. M. Woodley, Journal of Materials Chemistry 22, 15606 (2012).
For his final year undergraduate project at Oxford, Russell Woolley was charged with synthesising a quinternary alloy and measuring its magnetic response. On top of that, he had the energy to perform to electronic structure calculations, before eventually moving to Imperial College for his PhD. This paper covers one of the end member compounds, which itself is sufficient complex to warrant the input from nine authors, and just as many solid-state techniques.
- "Prediction on the existence and chemical stability of cuprous fluoride" A. Walsh, C. R. A. Catlow, R. Galvelis, D. O. Scanlon, F. Schiffmann, A. A. Sokol and S. M. Woodley, Chemical Science 3, 2565 (2012).
A subsection of the Kathleen Lonsdale Materials Chemistry group at University College London is the Phantom Fellows. Our investigation of CuF resulted from a side-project of a sub-project of a splinter-project originally conceived by Dr. Alexey A. Sokol. It is the type of work that keeps things interesting when your main research is not going to plan. The full story was kindly covered by Chemistry World.