Theory and simulations of electronic processes in organic semiconductors

有机半导体电子过程的理论和模拟

• 批准号: 1011894
• 负责人: Eric Bittner
• 金额: $ 42.6万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-15 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1011894&HistoricalAwards=false
• 关键词: Theory; simulations; electronic; processes; organic

This project concerns theoretical and numerical simulations of charge and energy transfer processes in organic semiconducting systems. Two major project components are focused upon the role of specific nuclear motions and a "mode projection" technique that allows to reduce a high-dimensional quantum dynamics calculation to one involving only a few specific "collective" modes. The goal is to understand how such collective modes come into play in light-harvesting systems and charge-transfer systems. In effect, these modes provide a rigorous and molecular level description of the "reaction coordinate." A third component concerns predicting the properties of exciton polariton states in organic molecular crystals and self-assembled organic semiconducting polymer systems. Of particular interest is the possibility of polariton Bose condensate states in these systems. Such condensates have been observed in GaAs microcavities but, thus far, not in organic microcavities.The "mode projection" technique can be applied in a wide range of cases beyond electron-phonon systems and, thus, offer an avenue for efficient algorithms in electronic structure theory or electronic transport theory. The systems addressed in the project are of interest for molecular electronic devices. The work on polariton BEC, while certainly risky, holds considerable promise for broad impact since such states have not been observed to date in organic semicondicting microcavities. The theory and simulations in these systems provide much needed guidance for experimental efforts in this direction. Certainly, the broadest impact is in the training of PhD students and postdoctoral researchers involved in this project. This award is funded by the Theory Models and Computational Methods program of the Chemistry Division.

该项目涉及有机半导体系统中电荷和能量传递过程的理论和数值模拟。两个主要的项目组成部分集中在特定核运动的作用和“模式投影”技术上，该技术允许将高维量子动力学计算减少到仅涉及几种特定“集体”模式的一种。目的是了解这种集体模式如何在轻度收获系统和电荷转移系统中发挥作用。实际上，这些模式提供了对“反应坐标”的严格和分子水平的描述。第三个成分涉及预测有机分子晶体和自组装的有机半导体聚合物系统中激子极化状态的特性。特别令人感兴趣的是这些系统中极化体晶状体状态的可能性。已经在GAAS微腔中观察到了这种冷凝物，但到目前为止，没有在有机微腔内。“模式投影”技术可以在电子波系统以外的多种情况下应用，因此为电子结构理论或电子传输理论提供了有效算法的途径。项目中解决的系统对于分子电子设备引起了人们的关注。关于Polariton BEC的工作虽然肯定有风险，但对广泛影响的有望有很大的希望，因为迄今为止在有机半含量的微腔中尚未观察到这些州。这些系统中的理论和模拟为朝这个方向的实验努力提供了急需的指导。当然，最广泛的影响是对参与该项目的博士生和博士后研究人员的培训。该奖项由化学部的理论模型和计算方法计划提供资金。