CAREER: Reactive Etching of Silicon Surfaces by Halogens with Novel Electrostatic Bond-Order Potentials

Clemson University, Clemson SC

Investigators

Abstract

Professor Steven J. Stuart of Clemson University is supported through a CAREER award by the Theoretical and Computational Chemistry Program to develop classical potentials, which allow for the investigation of halogen-based etching of silicon surfaces. He will follow a framework, which has been successfully used for the development and application of hydrogen/carbon bond-order potentials. An additional complication, absent in the previously developed potentials, is to include electrostatic interactions which arise due to differing halogen/silicon electronegativities. Temperature-accelerated dynamical methods will be used to simulate multimonolayer etching processes. Direct one-to-one mentoring of undergraduate and high school students is coupled to the research. Plasma etching of silicon wafers is the primary means for fabrication of microelectronic devices and chips and is accomplished by spraying the wafer surface with a hot gas containing a significant amount of chlorine of fluorine. The atomic scale chemistry, which leads to wafer etching, is currently only understood empirically and computer simulation of these processes is necessary for a complete understanding. A more complete understanding may allow lower concentrations of chlorine and fluorine, which would lead to cleaner and cheaper processing. Also, enhanced understanding could allow for finer-scale etching processes that could further reduce the size of devices or fabrication costs. Parts of the computational methodology developed and applied here is useful to other simulation efforts in the areas of physical chemistry. The research is carried out with a very strong connection to the training of future scientists and addresses outreach to high schools as well as undergraduate, graduate and postgraduate