"A theoretical study of the surface chemistry of atomic layer deposition and organic functionalization of semiconductors."
Charles B. Musgrave
Department of Chemical Engineering
Stanford University
Abstract:ALD is a deposition process capable of depositing uniform and conformal ultra thin films over large areas. These characteristics are the result of the self-limiting nature of reactions between the precursor and the surface. Although ALD is rapidly becoming a process technology for the fabrication of future integrated circuits many issues remain to be understood. Unfortunately, the development of new ALD processes has been largely empirical with little fundamental surface science or theoretical chemical simulations employed to study its underlying chemistry. Our motivation is to employ quantum chemistry to study the surface reactions involved in ALD to provide a rational, fundamental basis for ALD chemistry from which new process conditions and chemistries can be developed.
We have used DFT to predict the chemical mechanisms of several important ALD systems to establish a fundamental framework of principles governing ALD. The systems we have investigated include various important electronic materials including; HfO2, ZrO2, SiO2, Al2O3, Si3N4, AlN and HfN, each deposited using various precursors and substrates. Our results predict important ALD characteristics for each chemical system from which trends are uncovered and the viability of processes determined. The governing ALD principles and specific trends we can be used to screen, select and optimize ALD process choices. Furthermore, we and others are developing new processes, such as area-selective ALD, ALD on organic materials and ALD on high-mobility substrates guided by the results of this work.
We have also investigated the chemistry of various organic compounds on silicon and germanium surfaces. I will discuss the reactions of some novel functional groups on Si which exhibit unique properties relative to other systems previously explored.
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