AVS 61st International Symposium & Exhibition
    Selective Deposition as an Enabler of Self-Alignment Focus Topic Wednesday Sessions
       Session SD-WeM

Paper SD-WeM5
First Principles Calculations of Substrate-Specific Reactions in ALD

Wednesday, November 12, 2014, 9:20 am, Room 318

Session: Fundamentals of Selective Deposition
Presenter: Simon Elliott, Tyndall National Institute, Ireland
Authors: S.D. Elliott, Tyndall National Institute, Ireland
M. Shirazi, Tyndall National Institute, Ireland
S. Klejna, Tyndall National Institute, Ireland
Correspondent: Click to Email
Selective-area atomic layer deposition (ALD) requires a new level of understanding of how to activate and deactivate substrates towards precursors and film growth, beyond the rather brute-force approach taken to date towards nucleation of ALD films. We present a review of substrate-specific interactions in ALD as determined by first principles calculations (mostly density functional theory). The substantial body of calculations in the literature of ALD onto oxide and H-terminated semiconductor substrates is introduced briefly as a baseline [S. D. Elliott, Semicond. Surf. Techn. 27, 074008 (2012)]. Our new results reveal at an atomic level why ALD reactions can be self-limiting on oxides [M. Shirazi et al., Chem. Mater. 25, 878 (2013)]. This is contrasted with computed mechanisms for reactions that do not self-limit and indeed where substrate oxides are consumed by precursors [Klejna et al., Chem. Mater. 26, 2427 (2014)]. Differences have also been computed for precursor adsorption and ligand reactions on metallic substrates (Cu, Ru) and these are discussed.