1. Introduction -- 1.1. Chemical vapour phase deposition -- 1.2. Overview of thin film characterization techniques -- 1.3. Theoretical modelling and simulations 2. Common CVD reactor setups -- 2.1. General -- 2.2. Classification of CVD reactors 3. CVD processes on an atomic level -- 3.1. Introduction -- 3.2. Chemical reactions in the substrate/thin film interface -- 3.3. Chemical reactions in the thin film/gas interface 4. Theoretical methods and methodologies -- 4.1. General -- 4.2. The Schr�odinger equation -- 4.3. The density functional theory method -- 4.4. Geometry optimizations -- 4.5. Transition state search -- 4.6. Process energies -- 4.7. Property analysis methods 5. Construction of solid surface models -- 5.1. Surfaces within materials science of today -- 5.2. Surface reactivities -- 5.3. Surface planes -- 5.4. Surface morphologies -- 5.5. Surface relaxation -- 5.6. Surface reconstruction -- 5.7. Construction of model surfaces for CVD simulations 6. Thermodynamic modelling of CVD growth processes -- 6.1. General -- 6.2. Stability of non-terminated surfaces -- 6.3. Surface termination -- 6.4. Creation of surface reactive sites -- 6.5. Adsorption of growth species -- 6.6. Identification of the rate-limiting step in the CVD growth of diamond -- 6.7. Influence of dopants on the growth process 7. Identification of growth mechanisms for ALD deposition of Cu -- 7.1. General -- 7.2. Test-calculations -- 7.3. Adsorption of Cu-containing growth species -- 7.4. Disproportionation of the copper(I)chloride molecule -- 7.5. Removal of Cl from the CuCl adsorbate -- 7.6. Reaction barriers 8. Prerequisites for vapour phase growth of phase pure cubic BN -- 8.1. Energetical vapour phase deposition -- 8.2. Gentle chemical vapour phase deposition -- 8.3. Termination of the c-BN surface -- 8.4. Adsorption of growth species on the c-BN surface -- 8.5. Surface migration during growth of c-BN 9. Effect of substrates on the vapour phase growth of thin film materials -- 9.1. Substrate effect on the vapour phase growth of c-BN -- 9.2. Combined effect of substrate and terminating species on the vapour phase growth of c-BN -- 9.3. Electron bond populations -- 9.4. Degree of electron transfer -- 9.5. Conclusions 10. Construction of growth reaction pathways -- 10.1. Simulation of an experimentally suggested c-BN growth mechanism 11. Other types of material growth in a CVD reactor -- 11.1. Diamond-to-graphene transformation.
Chemical vapour deposition (CVD) is a vacuum deposition method used to produce high-quality, high-performance, solid materials. This is the first book to cover CVD growth processes at the atomic level using a combination of theoretical and experimental tools, including density functional theory (DFT) calculations.
Researchers active in the field of CVD.
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Karin Larsson is a Professor Emerita of Inorganic Chemistry at the Department of Chemistry-Angstrom Laboratory, Uppsala University, Sweden.