Excited State Properties and Spectroscopy of Semiconductor Nanoparticles

半导体纳米颗粒的激发态性质和光谱学

• 批准号: 245844732
• 负责人: Professor Dr. Peter Saalfrank
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/245844732?language=en
• 关键词: Excited; State; Properties; Spectroscopy; Semiconductor

Molecular clusters based on carbon and silicon are highly interesting nanomaterials for potential applications in molecular electronics, materials science, medicine, and nano-photonics. Here we aim at the theoretical determination of electronic properties of Si- and C-based semiconductor particles after photoexcitation: their spectroscopic signatures, dynamical fate, and “tuning”. Using first principles electronic structure theory and time-dependent correlation function techniques, vibronically resolved absorption and emission will be determined. A special focus is on resonance Raman spectra. Correlation function approaches are highly efficient, opening a way towards the theoretical treatment of complex molecular structures. The inclusion of spin-orbit and other non-adiabatic couplings and their influence on spectra and excited state lifetimes is also of interest. The theory will be applied to pristine, mostly however to modified diamondoids including C/Si hybrids. For these species, we wish to design their electronic properties, e.g., fluorescence behaviour, by “electronic blending”, and provide fundamental understanding of the underlying photophysics.

基于碳和硅的分子簇是在分子电子，材料科学，医学和纳米光子学中潜在应用的非常有趣的纳米材料。在这里，我们旨在理论确定光激发后基于Si-和C的半导体颗粒的电子特性：它们的光谱特征，动态命运和“调整”。使用第一原理电子结构理论和时间依赖性的相关功能技术，将确定葡萄糖解决的滥用和排放。特别的重点是共鸣拉曼光谱。相关函数方法高效，为复杂分子结构的理论处理打开了一种方法。包括自旋轨道和其他非绝热耦合及其对光谱和激发态寿命的影响也引起了人们的关注。该理论将应用于原始理论，但是主要用于包括C/SI杂种在内的修饰的钻石。对于这些物种，我们希望通过“电子混合”来设计其电子特性，例如荧光行为，并提供对基础摄影的基本理解。

项目成果

Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: a study based on time-dependent correlation functions.

金刚形结构的振动分辨吸收、发射和共振拉曼光谱：基于时间相关相关函数的研究

• DOI: 10.1039/c3cp53535e
• 发表时间: 2014
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: S. Banerjee;P. Saalfrank
• 通讯作者: P. Saalfrank