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
Author(s): Karin Larsson
Publisher: IOP Publishing
Year: 2022
Language: English
Pages: 415
City: Bristol
PRELIMS.pdf
Preface
Author biography
Karin Larsson
CH001.pdf
Chapter 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
CH002.pdf
Chapter 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
CH003.pdf
Chapter 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
CH004.pdf
Chapter 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
CH005.pdf
Chapter 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
CH006.pdf
Chapter 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
CH007.pdf
Chapter 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
CH008.pdf
Chapter 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
CH009.pdf
Chapter 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
CH010.pdf
Chapter 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
CH011.pdf
Chapter 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
