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半导体表面由薄有机层形成的界面的表征方面的理论限制。我们使用超软赝势和平面波，结合基于数值效率的格林函数方法，对可能的反应路径、界面几何、能量学、电学、光学和振动性质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构型。我们想要研究含有不饱和碳氢化合物的IV和IV-IV族表面的官能化，特别是环烯和苯乙烯、胺和酮。计算了振动光谱和表面光学各向异性等光谱指纹，以便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.