Electronic Structure of Pristine and Highly Doped Conducting Polymers

原始和高掺杂导电聚合物的电子结构

• 批准号: 9802300
• 负责人: Miklos Kertesz
• 金额: $ 13.5万
• 依托单位: Georgetown University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-05-15 至 2002-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9802300&HistoricalAwards=false
• 关键词: Electronic; Structure; Pristine; Highly; Doped

9802300 Kertesz This is a theoretical research grant which is funded jointly by the Divisions of Materials Research and Chemistry. The research focuses on two fundamental aspects of conducting conjugated polymers. First, theoretical guidelines will be developed in order to answer the question: Is there a minimum bandgap in this family of novel materials? Despite worldwide efforts to attain a bandgap of 0.5eV or less in conjugated polymers, very few examples of bandgaps exist that are significantly below 1 eV. While attaining a small bandgap in a conducting polymer will probably lead to interesting applications, this problem presents a profound challenge in its own right which is of broad interest. The design of new materials with the desired small bandgap will be possible only through systematic determination of the factors influencing the structure and electronic properties of electroactive polymers including the contributions of heteroatoms and side groups, the effects of topology (ladders, rings, etc), the influence of coplanarity and other conformational degrees of freedom. This leads to the second aspect. The effects of interchain interactions are notoriously difficult to treat theoretically. In this research a fundamental aspect of this problem will be attacked in a novel fashion: the experimental vibrational spectra will be used to obtain the value of interring torsion that would be too sensitive to calculate purely theoretically, but cannot be obtained from experiment. Accurate modeling of IR and Raman spectra, including intensities, as a function of interring coupling, will allow the determination of critical structural data, such as interring bond distances and torsion. Currently, there is a lack of a unified approach in the theoretical modeling of the structure, vibrational spectra and electronic structures of conducting polymers. This project will provide a versatile testing ground for the critical evaluation of various non-local densit y functionals and their applications to organic polymeric materials. Applications include the main types of conjugated polymers. %%% This is a theoretical research grant which is funded jointly by the Divisions of Materials Research and Chemistry. The research focuses on two fundamental aspects of conducting conjugated polymers. First, theoretical guidelines will be developed in order to answer the question: Is there a minimum bandgap in this family of novel materials? Also, the effects of interchain interactions are notoriously difficult to treat theoretically. Thus, second, in this research a fundamental aspect of this problem will be attacked in a novel fashion: the experimental vibrational spectra will be used to obtain the value of interring torsion that would be too sensitive to calculate purely theoretically, but cannot be obtained from experiment. The results of this research should lead to a better understanding of an important class of materials. ***

9802300 Kertesz这是一项理论研究赠款，由材料研究和化学的划分共同资助。 该研究的重点是进行共轭聚合物的两个基本方面。 首先，将制定理论指南以回答以下问题：这个新型材料系列中是否有最低限度的带隙？尽管在共轭聚合物中为达到0.5ev或更少的带镜头努力，但很少有带镜头的例子明显低于1 eV。 在在导电聚合物中获得小带隙可能会导致有趣的应用，但这个问题本身就引起了广泛关注的深刻挑战。 只有通过系统地确定影响电活性聚合物的结构和电子特性，包括杂原子和侧基的贡献，拓扑，梯子，环等），Coplanarity和其他自由度的影响。 这导致了第二个方面。 众所周知，链链相互作用的影响很难在理论上治疗。 在这项研究中，该问题的基本方面将以新颖的方式攻击：实验振动光谱将用于获得相互扭转的值，该扭转的值太敏感了，无法纯粹在理论上计算，但无法从实验中获得。 IR和拉曼光谱（包括强度）的准确建模是相互耦合的函数，将允许确定关键的结构数据，例如键合距离和扭转。 当前，在导电聚合物的结构，振动光谱和电子结构的理论建模中缺乏统一的方法。 该项目将为各种非本地密度Y功能及其在有机聚合物材料中的应用提供广泛的测试基础。 应用包括共轭聚合物的主要类型。 %%％这是一项理论研究赠款，由材料研究和化学的分区共同资助。 该研究的重点是进行共轭聚合物的两个基本方面。 首先，将制定理论指南以回答以下问题：这个新型材料系列中是否有最低限度的带隙？ 而且，众所周知，互相互作用的影响很难在理论上治疗。 因此，其次，在这项研究中，该问题的基本方面将以新颖的方式攻击：实验性振动光谱将用于获得相互扭转的值，该值太敏感而无法纯粹在理论上计算，但无法从实验中获得。 这项研究的结果应导致对重要材料类别的更好理解。 ***