Electronic structure of polymers for photovoltaic applications and strongly correlated electron systems

用于光伏应用和强相关电子系统的聚合物的电子结构

• 批准号: 239195-2010
• 负责人: Côté, Michel
• 金额: $ 2.99万
• 依托单位: Université de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=570588
• 关键词: Electronic; structure; polymers; photovoltaic; applications

This research program proposes the use of electronic structure methods to calculate the properties of novel materials. There are two main topics to this proposal: the first is polymers for photovoltaic applications and the other is strongly correlated electron materials such as the high-Tc and the newly discovered iron pnictides. Through method developments, we intend to better describe the properties of these materials such that calculations can be more useful in assisting experimental efforts. For polymers used in photovoltaic applications, the specific goals are to be able to accurately calculate the optical spectrum of proposed polymers in order to evaluate if their synthesis should be pursued. This will be done by improving the GW method to be able to apply it to polymeric systems. We will also be able to directly calculate the ionization potential and the electron affinity which will help to design the best combination in devices. Our ultimate goal will be to propose polymers that can help us reach 10% power conversion efficiency so that organic solar cells can be a real alternative to the present more expensive technology. For the strongly correlated electron materials, the goal is to develop functionals that include more correlations. These improvements will be tested by calculating the phonon properties to compare them to existing experimental data. Another test will be the comparison of experimentally measured de Haas-van Alphen frequencies with calculated ones which can be obtained from the morphology of the Fermi surface calculated.

该研究计划提出使用电子结构方法来计算新材料的性能。该提案有两个主要主题：第一个是用于光伏应用的聚合物，另一个是强相关电子材料，如高Tc和新发现的铁磷属元素化物。通过方法的发展，我们打算更好地描述这些材料的性质，使计算可以在辅助实验工作更有用。 对于光伏应用中使用的聚合物，具体目标是能够准确计算所提出的聚合物的光谱，以评估是否应该进行合成。这将通过改进GW方法来实现，以便能够将其应用于聚合物系统。我们还将能够直接计算电离势和电子亲和势，这将有助于设计器件中的最佳组合。我们的最终目标将是提出可以帮助我们达到10%的功率转换效率的聚合物，以便有机太阳能电池可以成为目前更昂贵的技术的真实的替代品。 对于强关联电子材料，目标是发展包含更多关联的泛函。这些改进将通过计算声子特性来测试，以将它们与现有的实验数据进行比较。另一个测试将是实验测量的德哈斯-范阿尔芬频率与计算的费米表面的形态计算得到的频率的比较。