Theory of Semiconductor Surface Chemistry

特拉华州大学的道格拉斯多伦得到了理论和计算化学项目的资助，继续他对半导体表面化学的理论研究。 Doren正在研究有机分子在硅的清洁（100）表面上的周环反应。 他正在研究激发表面电子态在这些反应中的作用，以及掺杂剂和合金原子对键合和反应性的影响。 使用的方法主要是密度泛函理论，表面模型包括有限团簇和周期性板。 将详细研究狄尔斯-阿尔德反应，目的是了解决定产物选择性的因素，并拓宽可用于反应的试剂类别。 本文还研究了一类新的周环反应，即Si（100）上的1-3偶极加成反应。 这项工作将探讨这些反应的热力学和动力学，并表征光谱特性与实验进行比较。 半导体表面化学是处理现代生活中普遍存在的电子器件的基础。 随着器件特征达到纳米尺度，在原子水平上控制器件结构的需要变得至关重要。 允许在宏观区域上进行受控表面改性的化学处理方法对于允许持续、经济地减小器械尺寸至关重要。 半导体表面化学是一个非常活跃和迅速发展的领域。 Doren的研究重点是硅（100）表面反应的理论研究，硅是目前集成电路生产中使用的主要表面。

Douglas Doren of the University of Delaware is supported by a grant from the Theoretical and Computational Chemistry Program to continue his theoretical studies of semiconductor surface chemistry. Doren is studying pericyclic reactions of organic molecules at the clean (100) surface of silicon. He is studying the role of excited surface electronic states in these reactions, and the effect of dopant and alloy atoms on bonding and reactivity. The method being used is primarily density functional theory, and the surface models include both finite clusters and periodic slabs. The Diels-Alder reaction will be studied in some detail with the goal of understanding the factors that determine product selectivity and to broaden the class of reagents that can be used in the reaction. A new class of pericyclic reactions, the 1-3 dipolar additions on Si(100), will also be studied. This work will explore the thermodynamics and kinetics of these reactions, and characterize spectral properties for comparison with experiment. Dopants including Ge, B and P on Si surfaces will be used to study the effects of these atoms on binding energies, surface electronic states and activation energies.Semiconductor surface chemistry is fundamental to processing the electronic devices that pervade modern life. As device features reach the nanometer scale, the need for control over device structure at the atomic level is becoming critical. Chemical processing methods that allow controlled surface modification over macroscopic areas are essential to allow continued, economical reductions in device dimensions. Both practical and fundamental issues have made semiconductor surface chemistry an active and rapidly growing field. Doren's research focuses on theoretical studies of reactions on the (100) surface of silicon, the main surface used currently in integrated circuit production.