Correlation of photoelectric, dynamical, electron and optical properties of semiconductors, surfaces and nanosystems: from theory to experiment

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The proposed research program is in the fields of solid state physics, materials science and renewable energy. In particular, it focuses on extensive computer simulations of microscopic electronic, dynamical and optical properties of semiconductors, metals and nanomaterials in a wide temperature range. The fundamental results obtained will be used for (i) optical non-invasive monitoring of materials in a wide temperature range and active chemical environments; (ii) determination of the macroscopic properties through "computer experiments" that will be compared to actual experiment and (iii) optimization of new materials and systems by combining the above micro- and macro-properties. The materials include wide-gap semiconductors used for bright displays, crystalline, amorphous, poly-crystalline and nano-crystalline silicon for thin film solar cells, and new materials such as carbon nanotubes, for the next generation of photovoltaics. Diamond will also be modeled, not only due to its "quantum crystal" behaviour, but also because polycrystalline diamond has already found extensive application in modern technology and industry. It is predicted that nano-diamonds will revolutionize side effect-free drug delivery in medicine, and optical techniques still remains the main tool to experimentally characterize such promising materials. It is important to stress that the verification of theoretical results will be done through close collaboration with a few renowned experimental groups working in the areas of implementation of the optical techniques and growth of layered or nano systems for both microelectronic and photovoltaic applications. The research will be based on intensive use of High Performance Computing SHARCNET (Shared Hierarchical Research Computing Network) facilities. The program will deliver training and learning combined with advanced research in solid state physics, computing science, and renewable energy and will actively involve undergraduate and graduate students and postdoctoral fellows in investigations, preparation of research reports, conference presentations and publishing of research papers. The HQP will be exposed to both national and international research communities through joint collaboration.