Theory of Semiconductor Surface Chemistry

特拉华州大学的多伦教授得到了 理论和计算化学计划继续他的工作 使用理论方法来解决反应和非反应化学 发生在半导体表面上。 在下一个赠款期间 多伦将使用计算方法，主要基于密度 功能理论，以解决表面化学的某些方面， 硅和锗。 这项新工作的一个主要组成部分将是 集中于氢的重组解吸。 具体 激发电子态的作用将作为 这个过程的动力学和动力学。 本项目的范围 还将讨论硅行为的相似性和差异， 和锗。 所使用的计算方法将利用 有限簇以及周期板的计算。 Doren研究的直接目标是开发可靠的 硅上反应机理和反应速率的计算方法 表面，并将其应用到几个例子，这是重要的， 半导体器件制造 对硅的机械理解 表面化学将是开发新半导体必不可少的 这些技术需要对材料的性质进行前所未有的控制， 这些材料。

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.