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

我们的项目旨在克服理论上的限制，在半导体表面上的薄有机层形成的界面的表征。我们进行精确的第一性原理计算可能的反应路径，界面几何形状，能量，电子，光学和振动特性使用超软赝势和平面波结合数值高效的绿色的功能为基础的方法，包括多体效应。这些工具将被开发和应用于一套原型吸附配置。我们希望研究第IV和IV-IV族表面与不饱和烃，特别是环烯烃和苯乙烯，胺和酮的官能化。光谱指纹，如振动光谱和表面光学各向异性的计算，以允许与实验进行有意义的比较。

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.