Theory of Semiconductor Surface Chemistry

点击翻译按钮获取中文摘要

Professor Doren of the University of Delaware is being supported by the Theoretical and Computational Chemistry Program to continue his work using theoretical methods to address reactive and non-reactive chemistry that occurs on semiconductor surfaces. During the next grant period Doren will use computational methods, based primarily on Density Functional Theory, to address certain aspects of the surface chemistry on silicon and germanium. A major component of this new work will be concentrated on the recombinative desorption of hydrogen. Specifically the role of an excited electronic state will be investigated as part of the kinetics and dynamics of this process. The scope of this project will also address similarities and differences in the behavior of silicon and germanium. The computational approach used will utilize both a finite cluster as well as periodic slabs in the calculations. The immediate objective of Doren's research is to develop reliable methods for calculating mechanisms and rates of reactions on silicon surfaces, and to apply them to several examples which are important in semiconductor device fabrication. A mechanistic understanding of silicon surface chemistry will be essential for developing new semiconductor technologies that require unprecedented control over the properties of these materials.