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

提出的研究项目涉及固态物理、材料科学和可再生能源领域。特别是，它侧重于广泛的计算机模拟微观电子，动态和光学性质的半导体，金属和纳米材料在宽温度范围内。获得的基本结果将用于(i)在宽温度范围和活跃化学环境下对材料进行光学非侵入性监测；（ii）通过“计算机实验”确定宏观性能，并将其与实际实验进行比较；（iii）结合上述微观和宏观性能优化新材料和新系统。这些材料包括用于明亮显示器的宽间隙半导体，用于薄膜太阳能电池的晶体、非晶、多晶硅和纳米晶体硅，以及用于下一代光伏电池的碳纳米管等新材料。金刚石也将被建模，不仅是因为它的“量子晶体”行为，还因为多晶金刚石已经在现代技术和工业中得到了广泛的应用。据预测，纳米金刚石将彻底改变医学中无副作用的药物输送，光学技术仍然是实验表征这种有前途的材料的主要工具。重要的是要强调，理论结果的验证将通过与几个著名的实验小组的密切合作来完成，这些小组在光学技术的实施和微电子和光伏应用的层状或纳米系统的增长领域工作。该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。该项目将结合固态物理、计算科学和可再生能源的先进研究提供培训和学习，并将积极参与本科生、研究生和博士后的调查、研究报告的准备、会议演讲和研究论文的发表。HQP将通过联合合作向国家和国际研究界公开。

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.