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Feliciano Giustino

Professor Feliciano Giustino
Professor of Materials

Department of Materials
University of Oxford
16 Parks Road
Oxford OX1 3PH

Tel: +44 1865 612790
Tel: +44 1865 612790 (Room 271.40.27)
Tel: +44 1865 273777 (reception)
Fax: +44 1865 273789 (general fax)

Personal Homepage
Materials Modelling Laboratory

Summary of Interests

My main research interest in the development and application of atomistic simulation methods for real materials. My strategy is to combine the predictive capability of the quantum theory of real materials with the power of high-performance computing, in order to investigate the structural, electronic, and optical properties of third-generation solar cells and superconductors. My research group is currently active in the following areas:

  • Photovoltaics
    • Solid-state dye-sensitised solar cells
    • Hybrid organic/inorganic solar cells
  • Superconductors
    • Graphane
    • Diamond
    • Iron pnictides
    • Cuprates
  • Electronic structure methods
    • Electron-phonon interaction
    • Many-body perturbation theory

Research Publications

Savini, G., Ferrari, A. C., Giustino, F. (2010) 'First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor' Physical Review Letters 105 037002.

Schaffry, M., Filidou, V., Karlen, S. D., Gauger, E. M., Benjamin, S. C., Anderson, H. L., Ardavan, A., Briggs, G. A. D., Maeda, K., Henbest, K. B., Giustino, F., Morton, J. J. L., Lovett, B. W. (2010) 'Entangling remote nuclear spins linked by a chromophore' Physical Review Letters 104 200501.

Giustino, F., Cohen, M. L., Louie, S. G. (2010) 'GW method with the self-consistent Sternheimer equation' Physical Review B 81 115105.

Park, C.-H., Giustino, F., Spataru, C. D., Cohen, M. L., Louie, S. G. (2009) 'Angle-resolved photoemission spectra of graphene from first-principles calculations' Nano Letters 9 4234.

Noffsinger, J., Giustino, F., Louie, S.G. and Cohen, M.L. (2009). 'Role of fluorine in the iron pnictides: phonon softening and effective hole doping' Physical Review Letters 102 147003.

Noffsinger, J., Giustino, F., Louie, S.G. and Cohen, M.L. (2009). 'Origin of Superconductivity in boron-doped silicon carbide from first principles' Physical Review B 79 104511.

Park, C.-H., Giustino, F., Spataru, C.D., Cohen, M.L. and Louie, S.G. (2009). 'First-principles study of electron linewidths in graphene' Physical Review Letters 102 076803.

There is a more complete list of publications on my Personal Homepage.


Projects Available

Electronic and optical properties of metal-halide photovoltaic perovskites
F Giustino / M Filip

Perovskites solar cells are becoming one of the fastest-growing emerging photovoltaic technologies, due to the optimum optoelectronic properties of CH3NH3PbI3 [1,2]: strong absorption in the visible range, long electron and hole difussion length and low exciton binding energy. One of the primary challenges for the future development of optoelectronic devices based on metal-halide perovskites is to achieve a complete theoretical understanding  of their electronic and optical properties.

In our group we are interested in understanding the properties of this relatively unexplored class of materials, such as the electronic and optical band gaps, the effective masses, the optical absorption spectra in the visible and in the infrared, and the transport properties [3,4,5].

In this project we will to explore new strategies for tuning the optical and electronic properties of tin and germanium halide perovskites using rational design. We will perform state-of-the-art electronic structure calculations based on density functional theory and many-body perturbation theory (GW method). Close collaboration with experimental groups is anticipated.

The prospective student is expected to have a strong background in Solid State Physics, and a keen interest in theoretical modelling as well as the study of materials which are technologically relevant for solar energy research. Previous experience with density-functional theory calculations is desirable.

[1] Stranks, S. & Snaith, H. J. Nature Nanotechnology, 10, 391-402 (2015)
[2] Gratzel, M. Nature Materials 13, 828-842 (2014)
[3] Filip, M. R., Eperon, G., Snaith, H. J. & Giustino, F., Nature Communications 5, 5757 (2014)
[4] Filip, M. R. & Giustino, F., Phys Rev B 87, 20, 205125 (2014)
[5] Filip, M. R., Verdi, C. & Giustino, F., J Phys Chem C, 119(45), 25209-25219,  2015

Also see homepages: Feliciano Giustino

Also see a full listing of New projects available within the Department of Materials.