AVS 61st International Symposium & Exhibition
    Surface Science Wednesday Sessions
       Session SS+AS-WeM

Paper SS+AS-WeM2
The Role of Time-scale Analysis in Simulation of ALD and CVD Surface Reaction Kinetics

Wednesday, November 12, 2014, 8:20 am, Room 312

Session: Atomistic Modeling of Surface Phenomena
Presenter: Raymond Adomaitis, University of Maryland, College Park
Authors: R.A. Adomaitis, University of Maryland, College Park
E. Remmers, University of Maryland, College Park
C.D. Travis, University of Maryland, College Park
D. Arana-Chavez, University of Maryland, College Park
Correspondent: Click to Email

In this paper, we will describe our research on the mathematical structure of atomic layer deposition (ALD) and chemical vapor deposition (CVD) surface reaction kinetics models. Our primary objective is to investigate the mathematical structure of the differential-algebraic (DAE) systems of equations describing surface reaction species dynamics during these thin-film deposition processes. The research is motivated by the challenges presented by writing a well-posed DAE model for surface reaction species dynamics as well as the difficulties encountered when numerically solving these systems. Using a perturbation analysis approach, we demonstrate that the deposition kinetics decomposes naturally into slow (deposition reactions), fast (equilibrium reactions), and instantaneous (conserved quantities) time scales. A key contribution of our work is the development of a reaction network factorization procedure that partitions the surface reaction and deposition species dynamic balances into the distinct time scale ranges described. Under what conditions this procedure works, understanding the implications of fixed points for dynamic ALD processes, interpreting reaction fluxes, and extending the methods to spatially distributed processes in the context of representative thin-film application domains will be discussed. Physical interpretation of DAE system initial conditions for these surface processes constitutes another important research direction in this project; results will be presented which illuminate alumina ALD growth surface dynamics at the start of each exposure (TMA and water) and purge period.