Electronic Structure of Conducting Polymers and Organic Materials

导电聚合物和有机材料的电子结构

• 批准号: 0331710
• 负责人: Miklos Kertesz
• 金额: --
• 依托单位: Georgetown University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-12-01 至 2007-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0331710&HistoricalAwards=false
• 关键词: Electronic; Structure; Conducting; Polymers; Organic

This award is funded by the Materials Theory Program in the Division of Materials Research and the Theoretical and Computational Chemistry Program in the Chemistry Division. The objective of this project is to determine strategies and perform reliable calculations for predicting the fundamental properties of organic molecular semiconductors and organic conjugated polymers. While the proposed work relies heavily on first principles calculations, empirical elements in the computational modeling process are retained and emphasized. Intermolecular packing is difficult to predict from first principles, but packing directly effects intermolecular hopping, the key parameter to be studied in the first part of this project. The effect of intermolecular packing on the band structure of conjugated polymers, the subject of the second part of this project, is indirect often exerting its effect through torsional degrees of freedom. In either case, the integration of direct or indirect experimental information on packing or torsion ensures that the quality of the predictions is more reliable, than it would be in a purely first principles approach.The reliability of the predictions for the organic molecular materials is ensured via a multi-scale approach in which dimers play a central role. The dimer level splittings can be treated with very accurate quantum chemical methods, and the effect of a number of key influences will be studied systematically, including level of theory, basis set, and geometrical effects, which will be used to predict the electronic structure of these materials.For conjugated polymers, the approach contains similar elements, but the proposed work focuses on predicting small band-gap polymers. Several effects influence the band-gap, including connectivity, various geometrical factors including deviations from planarity and bond localization, and others that are more chemical in nature such as heteroatoms and side groups. Plans include method development for a polymer computer code, and applications across specific groups of polymers that have the potential of producing very small band-gaps.This research has the potential to significantly influence experimental studies by helping to search for new and better functioning materials for device applications. The project also involves students at the undergraduate and graduate level.%%%This award is funded by the Materials Theory Program in the Division of Materials Research and the Theoretical and Computational Chemistry Program in the Chemistry Division. The objective of this project is to determine strategies and perform reliable calculations for predicting the fundamental properties of organic molecular semiconductors and organic conjugated polymers. This research has the potential to significantly influence experimental studies by helping to search for new and better functioning materials for device applications. The project also involves students at the undergraduate and graduate level.***

该奖项由材料理论计划在材料研究部以及化学部的理论和计算化学计划中资助。 该项目的目的是确定策略并执行可靠的计算，以预测有机分子半导体和有机共轭聚合物的基本特性。 尽管提出的工作在很大程度上取决于第一原则的计算，但保留并强调了计算建模过程中的经验元素。 分子间填料很难从第一原理中预测，但是包装直接影响分子间跳，这是该项目第一部分中要研究的关键参数。 分子间堆积对该项目第二部分的共轭聚合物的带结构的影响通常是通过扭转自由度来发挥其作用。 无论哪种情况，直接或间接实验信息的填料或扭转的集成都可以确保预测的质量比纯粹的第一原理方法更可靠。通过多尺度方法来确保对有机分子材料的预测的可靠性，其中多层尺度方法在其中介于中心作用。 可以使用非常准确的量子化学方法对二聚体水平的分裂进行处理，并且将系统地研究许多关键影响的影响，包括理论水平，基集和几何效应水平，该效应将用于预测这些材料的电子结构。这些材料的电子结构。用于共轭的聚合物，该方法包括相似的元素，但拟议的工作涉及拟议的小型乐队小组群体。 几种影响会影响带隙，包括连通性，各种几何因素，包括与平面性和键定位的偏差，以及其他在本质上更具有化学物质的偏差，例如杂原子和侧面组。 计划包括针对聚合物计算机代码的方法开发，以及具有产生非常小的带隙的特定聚合物组的应用。这项研究有可能通过为设备应用寻找新的，更好的功能性材料来显着影响实验研究。 该项目还涉及本科和研究生级别的学生。%% %%该奖项由材料理论计划的材料研究部以及化学部的理论和计算化学计划资助。 该项目的目的是确定策略并执行可靠的计算，以预测有机分子半导体和有机共轭聚合物的基本特性。 这项研究有可能通过为设备应用寻找新的，更好的功能性材料来显着影响实验研究。 该项目还涉及本科和研究生级别的学生。***