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

拟议的研究计划涉及固体物理、材料科学和可再生能源等领域。特别是，它侧重于对半导体、金属和纳米材料在广泛温度范围内的微观电子、动力学和光学性质进行广泛的计算机模拟。所获得的基本结果将用于(I)在广泛的温度范围和活跃的化学环境中对材料进行光学非侵入性监测；(Ii)通过与实际实验相比较的“计算机实验”来确定宏观性质；以及(Iii)通过结合上述微观和宏观性质来优化新材料和系统。这些材料包括用于明亮显示器的宽禁带半导体，用于薄膜太阳能电池的晶态、非晶态、多晶硅和纳米晶硅，以及用于下一代光伏的碳纳米管等新材料。钻石也将被建模，这不仅是因为它的量子晶体行为，还因为多晶钻石已经在现代技术和工业中得到了广泛的应用。据预测，纳米钻石将彻底改变医学上无副作用的药物输送方式，而光学技术仍然是对这种有希望的材料进行实验表征的主要工具。必须强调的是，理论结果的验证将通过与几个著名的实验小组密切合作来完成，这些小组从事光学技术的实施以及用于微电子和光伏应用的层状或纳米系统的增长。这项研究将基于高性能计算SHARCNET(共享分层研究计算网络)设施的密集使用。该计划将提供与固体物理、计算科学和可再生能源方面的高级研究相结合的培训和学习，并将积极邀请本科生、研究生和博士后研究员参与调查、准备研究报告、会议演讲和发表研究论文。HQP将通过联合合作向国内和国际研究界展示。

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.