Chemical Vapour Deposition: Growth Processes on an Atomic Level

Description

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. By demonstrating the methodology behind the modelling and simulation of CVD growth processes, the text provides guidance and practical advice on how to acquire successful theoretical results. Worked examples, case studies, end-of-chapter summaries and animations of atomic-level surface processes are included to aid learning. After reading this text, researchers and students will have the knowledge they need to tailor-make desired growth processes for the deposition of materials with specific properties. Key Features: Covers CVD growth processes at the atomic level using a combination of theoretical and experimental tools. Provides the knowledge required to tailor-make desired growth processes for the deposition of materials with specific materials properties. Covers the main principles of CVD and the growth processes of the most common types of materials. Enables the reader to design new experimental setups, develop new materials with specific properties, interpret experimental results, and develop theoretical tools. Includes worked examples, case studies, end-of-chapter summaries and animations of atomic-level surface processes. Cover Half Title Chemical Vapour Deposition: Growth Processes on an Atomic Level Copyright Contents Preface Author biography 1. Introduction 1.1 Chemical vapour phase deposition 1.1.1 Thinfilm coating technologies 1.1.2 Common chemical vapour deposition techniques 1.1.3 History of CVD 1.1.4 Use of CVD today 1.1.5 Pros and cons with CVD technologies 1.2 Overview of thin film characterization techniques 1.3 Theoretical modelling and simulations 1.3.1 The beginning of CVD modelling 1.3.2 Development of CVD modelling techniques 1.3.3 CVD modelling and simulations of today 1.3.4 Impact of CVD modeling and simulations References 2. Common CVD reactor setups 2.1 General 2.2 Classification of CVD reactors 2.2.1 Reactant types 2.2.2 Total pressure 2.2.3 Gas phase activation References 3. CVD processes on an atomic level 3.1 Introduction 3.2 Chemical reactions in the substrate/thin film interface 3.2.1 General 3.2.2 Substrate influence on the CVD growth of a specific material phase 3.3 Chemical reactions in the thin film/gas interface 3.3.1 Introduction 3.3.2 Adsorption of growth species 3.3.3 CVD growth mechanisms References 4. Theoretical methods and methodologies 4.1 General 4.2 The Schrödinger equation 4.2.1 Introduction 4.2.2 Born–Oppenheimer approximation 4.2.3 Hartree–Fock methods 4.2.4 Basis set specifications 4.2.5 The variation principle 4.2.6 Post-Hartree–Fock methods 4.3 The density functional theory method 4.3.1 Introduction 4.3.2 The Hohenberg–Kohn theorems 4.3.3 Kohn–Sham equations 4.3.4 Exchange-correlation functionals 4.3.5 Self-consistent electronic minimization 4.3.6 Supercell models 4.3.7 Planewave basis sets 4.3.8 Pseudopotentials 4.3.9 Corrections for van der Waals interactions 4.3.10 Advantages and disadvantages with the DFT method 4.4 Geometry optimizations 4.4.1 Introduction 4.4.2 Steepest descent 4.4.3 Conjugate gradient 4.4.4 Newton–Raphson 4.4.5 Pseudo Newton–Raphson 4.4.6 Common optimization methods for DFT calculations 4.5 Transition state search 4.5.1 Introduction 4.5.2 Synchronous transit methods 4.6 Process energies 4.6.1 Introduction 4.6.2 Reaction energies 4.6.3 Potential energy curves 4.6.4 Stabilization energies 4.7 Property analysis methods 4.7.1 Introduction 4.7.2 Electron deformation density calculations 4.7.3 Density of state (DOS) calculations 4.7.4 Mulliken population analysis 4.7.5 Fukuji function calculations References 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 5.7.1 Initial plans and preparations 5.7.2 Choice ofinitial surface structure 5.7.3 Construction of a surface model References 6. Thermodynamic modelling of CVD growth processes 6.1 General 6.1.1 Finite element analysis and engineering design 6.1.2 Mesoscale modelling 6.1.3 Molecular mechanics 6.1.4 Quantum mechanics 6.2 Stability of non-terminated surfaces 6.3 Surface termination 6.3.1 Introduction 6.3.2 Effect of surface termination on surface structure and properties 6.3.3 Calculation of adsorption energies 6.3.4 Combination of adsorption and stabilization energies 6.4 Creation of surface reactive sites 6.4.1 Introduction 6.4.2 Gas phase abstraction from the surface 6.4.3 Important considerations 6.4.4 Collapse of surface radical sites 6.5 Adsorption of growth species 6.6 Identification of the rate-limiting step in the CVD growth of diamond 6.6.1 Adsorption of plausible growth species to a surface radical site 6.6.2 Effect of neighbouring adsorbates 6.6.3 H abstraction from adsorbed growth species 6.6.4 Surface migration processes 6.6.5 Final incorporation into the lattice 6.6.6 Effect of neighbouring adsorbates on surface migration 6.6.7 Growth mechanism and determination of the rate-limiting step 6.7 Influence of dopants on the growth process 6.7.1 Introduction 6.7.2 Diamond doping using nitrogen, phosphorous, sulphur, or boron 6.7.3 Effect of position of the dopant in the diamond lattice 6.7.4 Effect of substitutional nitrogen doping on the diamond growth mechanism References 7. Identification of growth mechanisms for ALD deposition of Cu 7.1 General 7.2 Test-calculations 7.2.1 Size of the supercell model 7.2.2 Number of k-points and cut-off energy of the plane waves 7.3 Adsorption of Cu-containing growth species 7.3.1 Barrier energies for adsorption of Cu-containing species 7.4 Disproportionation of the copper(I)chloride molecule 7.5 Removal of Cl from the CuCl adsorbate 7.5.1 Introduction 7.5.2 Gas phase reactions 7.5.3 Reactions between adsorbed CuCl and gaseous hydrogen 7.5.4 Reaction between adsorbed CuCl and adsorbed H 7.6 Reaction barriers 7.6.1 Introduction 7.6.2 Gas phase reactions 7.6.3 Reactions between adsorbed CuCl and gaseous hydrogen 7.6.4 Reaction between adsorbed CuCl and adsorbed H References 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 8.3.1 Introduction 8.3.2 Adsorption processes of various types of terminating species 8.3.3 Influence of surface termination on surface geometries and reconstruction 8.3.4 Abstraction of surface terminating species 8.3.5 Kinetics of gas phase abstraction reactions 8.4 Adsorption of growth species on the c-BN surface 8.4.1 Introduction 8.4.2 Adsorption of growth species onto the B-covered c-BN(111) surface 8.4.3 Adsorption of growth species onto the N-covered c-BN(111) surface 8.4.4 Adsorption of growth species onto the c-BN(110) surface 8.4.5 Adsorption of growth species onto the c-BN(100) surface 8.4.6 Growth of c-BN versus h-BN 8.5 Surface migration during growth of c-BN 8.5.1 General 8.5.2 Surface migration of growth species on the c-BN(111) surface 8.5.3 Surface migration of terminating species on the c-BN(111) surfaces References 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 9.1.1 Diamond, Si versus SiC substrates 9.1.2 Diamond substrate-effect of surface plane 9.2 Combined effect of substrate and terminating species on the vapour phase growth of c-BN 9.2.1 Introduction 9.2.2 Structural geometries and surface stabilization 9.3 Electron bond populations 9.3.1 Introduction 9.4 Degree of electron transfer 9.4.1 Introduction 9.4.2 A two-atomic BN adlayer with N attached to the diamond surface 9.5 Conclusions References 10. Construction of growth reaction pathways 10.1 Simulation of an experimentally suggested c-BN growth mechanism 10.1.1 Introduction 10.1.2 Adsorption of BFx in an H-saturated gaseous atmosphere 10.1.3 Adsorption of NHx in an F-saturated gaseous atmosphere 10.1.4 Thermodynamically driven reaction pathway 10.1.5 Kinetic reaction pathway References 11. Other types of material growth in a CVD reactor 11.1 Diamond-to-graphene transformation 11.1.1 Introduction 11.1.2 Geometrical restructuring of the diamond (111) surface during annealing at low temperatures 11.1.3 Thermally-induced transformation of diamond (111) to graphene under strict vacuum conditions 11.1.4 Introduction of radical H species during the annealing processes References