My research focuses on developing and applying computational techniques to understand how defects influence the electronic, optical, dynamic and transport properties of semiconductors. My key interest is to understand these effects at a detailed, fundamental level. Doing so provides insights in materials science which help guide the design of devices for solid-state lighting, microelectronics, sensing and energy applications such as photovoltaics, fuel cells and thermoelectrics.
I model systems at the quantum mechanical level, but also employ classical forcefield, empirical and multiscale techniques, depending on the problem at hand. I am an expert both in the application of available software and code development, such as the hybrid QM/MM community code ChemShell. and my own analysis codes (SC-FERMI and CPLAP), which are in wide use in the community. Experimental collaboration is essential to my work; I collaborate with experts in spectroscopic measurements, structural analysis and crystal growth in the UK, USA and Europe.
defects in solids, semiconductors, oxide materials, solar cells, thermoelectric effect, hybrid functionals, QM/MM, GW techniques, embedded cluster techniques