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Atomistic Simulation @ Cambridge

Department of Materials Science & Metallurgy

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Atomistic Simulation @ Cambridge

Paul Bristowe is a Distinguished Research Fellow in the Department of Materials Science and Metallurgy. His research focuses on the computer modelling of crystalline and amorphous materials at the microscopic level. Of primary interest is the application and development of classical and quantum mechanical methodologies to gain insight into the fundamental characteristics of bulk materials, thin-films, surfaces and defects and how they influence the physical properties of the material. Most types of defect are under consideration including grain boundaries, interfaces and impurities and the materials being simulated range from semiconductors and metals to ceramics and framework structures.

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Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites

The intrinsic mechanical properties of hybrid perovskites are explored by X-ray diffraction and density functional theory calculations where the effects of structural anisotropy, the size of the A cations and hydrogen bonding are addressed.

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Congratulations to Tianwei Wang who has won an E-MRS Graduate Student Award at the 2018 Spring Meeting in Strasbourg, France.

Tianwei's presentation was entitled "A predictive modelling study of the impact of chemical doping on the strength of a metal/oxide interface".

Research Highlight - Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites

Hybrid perovskites are currently the fastest growing photovoltaic technology, having reached a solar cell efficiency of over 20%. One possible strategy to further improve the efficiency of perovskite solar cells is to tune the degree of octahedral tilting of the halide frame, since this in turn affects the optical band gap and carrier effective masses.

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Congratulations to Zeyu Deng who has won a MRS Graduate Student Silver Award at the 2018 Spring Meeting in Phoenix, Arizona

Zeyu's presentation was entitled "Materials Discovery - From Bi-Based to Rare-Earth Hybrid Double Perovskites"