COOL · First-principles engineering of thermal and electrical transport at the nanoscale

First-principles engineering of thermal and electrical transport at the nanoscale

Dr Bonini was appointed as new Lecturer in the Department of Physics in September 2011. He was appointed to a Lectureship in Materials & Molecular Modelling, against an extremely strong field of 100 candidates. In 2014 he successfully completed his three years probation period. Dr Bonini has joined the Theory and Simulation of Condensed Matter group, strengthening further the research activity in materials and molecular theory and simulation. Dr Bonini’s research is focused around interactions between electrons and lattice degrees of freedom, with direct and practical applications to solve existing industrial problems in thermal management and energy harvesting. His activity has brought new and valuable expertise to the Group and has complemented very well the research interests of other members of the Group, in particular Professors van Schilfgaarde, Kantorovich, de Vita as well as Dr Weber and Dr Booth. This has provided both a strong supportive environment for his research and the opportunity to establish valuable new collaborations. In these four years Dr Bonini’s research has focussed both on methodological developments and applications in the field of materials for nano electronics and for thermoelectric applications. On the methodological side, Dr Bonini has developed a computational platform to calculate electrical and thermal transport properties of materials where the materials parameters are computed with ab initio methods. In addition, he has started to work on the development of a new approach to calculate electron-phonon interaction within an accurate many-body approach. This activity is in collaboration with Prof van Schilfgaarde and is funded by EPSRC. The fellow has also started a collaboration with Dr Weber and experimentalists in Oxford , University College London and at the Diamond Light Source on modelling of Resonant Inelastic X-ray scattering in correlated materials. This effort is particularly important and timely given the recent completion of the hard X-ray RIXS instrument at the ESRF, and the new soft X-ray RIXS beamline under development at the Diamond Light Source in the UK. On the more applied side, Dr Bonini has continue his research activity on low dimensional materials. In particular, his research has focussed on the thermal and electrical transport properties of graphene. Here he has made important contributions to the fundamental understanding of the extraordinary high thermal conductivity in graphene as well as of the coupling strength between electrons and lattice degrees of freedom in this material. The outcomes of this research are very relevant in the area of graphene-based electronic devices and have been published in very well cited papers on Nano Letters and Physical Review B. The fellow has also extended his activity on graphene to other two-dimensional materials such as MoS2. Here he has collaborated with Prof Richards and scientists at the National Physical Laboratory to develop and calibrate a spectroscopic approach to monitor the amount of structural disorder in this compound. This work has been recently published Physical Review B. This research is very timely and important as this material is currently of great interest for nano- and opto-electronics applications, and the ability to control the structural integrity of the materials is crucial for the development of reliable and efficient devices. Dr Bonini has also worked quite extensively on the study of thermoelectric materials, an activity started before joining KCL and carried out in collaboration with Bosch. His work at KCL has focussed on developing a fundamental understanding of the thermoelectric transport properties in doped s-p semiconductor. This work has provided the opportunity to establish a fruitful collaboration with experimentalists at Queen Mary University and a range of industrial partners (Kennametal, European Thermodynamics, Johnson & Matthey). This activity is focussed on the development of inexpensive and eco-friendly thermoelectric materials based on sulphide compounds. The close connection with experimentalists and industries (materials producers and thermoelectric module producers) puts this research in an excellent position to improve the fundamental understanding of a promising class of thermoelectric materials towards the possibility of developing new commercial compounds that could have a positive economic and environmental impact. In his year at KCL Dr Bonini has continued to publish in high-profile journals and has been involved in various dissemination activities. For instance, in 2015 he presented his work on thermoelectric properties from first-principles at the Psi-k Conference in Spain, the most prestigious conference in the electronic structure community.

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