Structural, vibrational, electronic and optical properties of organic thin films on semiconductorr surfaces calculated from first priciples

根据第一原理计算半导体表面有机薄膜的结构、振动、电子和光学特性

• 批准号: 5412508
• 负责人: Professor Dr. Wolf Gero Schmidt
• 金额: --
• 依托单位: Institut für Festkörpertheorie und Theoretische Optik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2006-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5412508?language=en
• 关键词: Structural; vibrational; electronic; optical; properties

Our project aims at overcoming the theoretical limitations in the characterization of the interface formed by thin organic layers on semiconductor surfaces. We perform accurate firstprinciples calculations of possible reaction paths, interface geometries, energetics, electronic, optical and vibronic properties using ultrasoft pseudopotentials and plane waves in combination with numerically efficient Green's functions-based approaches to include many-body effects. These tools will be developed and applied to a set of prototypical adsorption configurations. We want to study the functionalization of group IV and IV-IV surfaces with unsaturated hydrocarbons, in particular cycloalkenes and styrene, amines and ketones. Spectroscopic fingerprints such as vibrational spectra and surface optical anisotropies are calculated in order to allow for a meaningful comparison with experiment.

我们的项目旨在克服由半导体表面上的薄有机层形成的界面表征的理论限制。我们使用超软赝势和平面波，结合数值高效的基于格林函数的方法，对可能的反应路径、界面几何形状、能量学、电子、光学和振动特性进行了精确的第一性原理计算，以包括多体效应。这些工具将被开发并应用于一套典型的吸附结构。我们想研究IV族和IV-IV族表面与不饱和烃的功能化，特别是环烯烃和苯乙烯，胺和酮。为了与实验进行有意义的比较，计算了光谱指纹，如振动光谱和表面光学各向异性。