Epitaxial Growth of III-Nitride Compounds: Computational Approach (Springer Series in Materials Science, 269)

This book presents extensive information on the mechanisms of epitaxial growth in III-nitride compounds, drawing on a state-of-the-art computational approach that combines ab initio calculations, empirical interatomic potentials, and Monte Carlo simulations to do so. It discusses important theoretical aspects of surface structures and elemental growth processes during the epitaxial growth of III-nitride compounds. In addition, it discusses advanced fundamental structural and electronic properties, surface structures, fundamental growth processes and novel behavior of thin films in III-nitride semiconductors. As such, it will appeal to all researchers, engineers and graduate students seeking detailed information on crystal growth and its application to III-nitride compounds. Preface 6 Contents 8 Contributors 10 1 Introduction 11 1.1 Purpose of the Book 11 1.2 Outline of the Book 12 References 14 Fundamentals of Computational Approach to Epitaxial Growth of III-Nitride Compounds 16 2 Computational Methods 17 2.1 Ab Initio Calculations 18 2.1.1 Density-Functional Theory 18 2.1.2 Plane-Wave Basis Set 24 2.1.3 Ab Initio Pseudopotential Method 26 2.2 Empirical Interatomic Potentials 32 2.3 Monte Carlo Simulations 38 References 40 3 Fundamental Properties of III-Nitride Compounds 43 3.1 Crystal Structure and Structural Stability 44 3.2 Electronic Band Structure 46 3.3 Miscibility of III-Nitride Alloy Semiconductors 48 3.4 Dislocation Core Structures 50 3.5 Compositional Inhomogeneity Around Threading Dislocations 53 References 58 4 Fundamental Properties of III-Nitride Surfaces 62 4.1 Surface Phase Diagram Calculations 63 4.2 Surface Reconstructions on III-Nitride Compounds 66 4.2.1 Polar AlN\left( {0001} \right) and \left( {000\bar{1}} \right) Surfaces 66 4.2.2 Nonpolar AlN\left( {1\bar{1}00} \right) and \left( {11\bar{2}0} \right) Surfaces 68 4.2.3 Semipolar AlN\left( {1\bar{1}01} \right) and \left( {11\bar{2}0} \right) Surfaces 69 4.2.4 Polar GaN\left( {0001} \right) and \left( {000\bar{1}} \right) Surfaces 71 4.2.5 Nonpolar GaN\left( {1\bar{1}00} \right) and \left( {11\bar{2}0} \right) Surfaces 74 4.2.6 Semipolar GaN\left( {1\bar{1}01} \right) and \left( {11\bar{2}0} \right) Surfaces 75 4.2.7 Polar InN\left( {0001} \right) and \left( {000\bar{1}} \right) Surfaces 77 4.2.8 Nonpolar InN\left( {1\bar{1}00} \right) and \left( {11\bar{2}0} \right) Surfaces 79 4.2.9 Semipolar InN\left( {1\bar{1}01} \right) and \left( {11\bar{2}0} \right) Surfaces 79 4.3 Hydrogen Adsorption on III-Nitride Compounds 81 4.3.1 Structures of AlN Surfaces with Hydrogen 82 4.3.2 Surface Phase Diagrams for Hydrogen Adsorption on AlN Surfaces 85 4.3.3 Structures of GaN Surfaces with Hydrogen 87 4.3.4 Surface Phase Diagrams for Hydrogen Adsorption on GaN Surfaces 90 4.3.5 Structures of InN Surfaces with Hydrogen 92 4.3.6 Surface Phase Diagrams for Hydrogen Adsorption on InN Surfaces 94 References 96 Applications of Computational Approach to Epitaxial Growth of III-Nitride Compounds 100 5 Thermodynamic Approach to InN Epitaxy 101 5.1 Thermodynamic Approach 103 5.1.1 Modeling InN MOVPE 103 5.1.2 Surface Energy Calculation 105 5.2 Surface Phase Diagram of InN Under MOVPE Condition 106 5.3 Growth of InN by Pressurized-Reactor MOVPE 110 References 113 6 Atomic Arrangement and In Composition in InGaN Quantum Wells 115 6.1 Atomic Arrangement in InGaN 117 6.1.1 Stability of Tetrahedral Clusters 118 6.1.2 Monte Carlo Simulation of InGaN MOVPE 119 6.2 In Incorporation in InGaN QWs 124 6.2.1 Effective Enthalpy of Mixing of Coherently Grown InGaN Layers 125 6.2.2 Thermodynamic Analysis of InGaN Hetero-Epitaxy 128 References 130 7 Initial Epitaxial Growth Processes of III-Nitride Compounds 131 7.1 Adatom Kinetics on AlN Polar Surfaces During MOVPE 132 7.2 Adatom Kinetics on Semipolar AlN\left( {11\bar{2}2} \right) Surface During MOVPE 135 7.3 Adatom Kinetics on Semipolar AlN\left( {1\bar{1}01} \right) and \left( {1\bar{1}02} \right) Surfaces During MOVPE 139 7.4 Adsorption Behavior of Al and N Atoms on Nonpolar 4H–SiC\left( {11\bar{2}2} \right) Surface 142 References 149 8 Polarity Inversion and Electron Carrier Generation in III-Nitride Compounds 151 8.1 Surface Polarity Inversion 152 8.1.1 Modeling of Inversion 153 8.1.2 Stability of Al Overlayers 154 8.1.3 Stability of Polarity-Converted AlN Layers 156 8.1.4 Concluding Remarks 158 8.2 Electron Carrier Generation by Dislocation 159 8.2.1 Modeling of Dislocation 160 8.2.2 Electronic Structures and Carrier Generation 161 8.2.3 Comparison with Other Defects 164 8.2.4 Nature and Inactivation of Electron Carriers 165 8.3 Schottky Barrier at Metal/InN Interface 167 8.3.1 Modeling of Interface 168 8.3.2 Electronic Structure and Schottky Barrier 170 8.3.3 Origin of Electron Carrier Generation by Structural Defects 172 References 174 9 Defects in Indium-Related Nitride Compounds and Structural Design of AlN/GaN Superlattices 177 9.1 Defects in Indium-Related Nitride Compounds 177 9.2 Structural Design of AlN/GaN Superlattices for Deep-UV LEDs with High Emission Efficiency 182 References 188 10 Novel Behaviors Related to III-Nitride Thin Film Growth 190 10.1 Structure and Electronic States of Mg Incorporated InN Surfaces 190 10.2 Magnesium Incorporation on Semipolar GaN\left( {1\bar{1}01} \right) Surfaces 196 10.3 Carbon Incorporation on Semipolar GaN\left( {1\bar{1}01} \right) Surfaces 200 10.4 Stability of Nitrogen Incorporated Al2O3 Surfaces 203 10.4.1 Al2O3(0001) Surface 204 10.4.2 Al2O3\left( {1\bar{1}02} \right) Surface 206 10.4.3 Surface Phase Diagrams 209 10.5 Chemical and Structural Change During Nitridation of Al2O3 Surfaces 210 References 219 Index 224 Front Matter ....Pages i-ix Introduction (Tomonori Ito)....Pages 1-5 Front Matter ....Pages 7-7 Computational Methods (Tomonori Ito, Toru Akiyama)....Pages 9-34 Fundamental Properties of III-Nitride Compounds (Toru Akiyama)....Pages 35-53 Fundamental Properties of III-Nitride Surfaces (Toru Akiyama)....Pages 55-92 Front Matter ....Pages 93-93 Thermodynamic Approach to InN Epitaxy (Yoshihiro Kangawa)....Pages 95-108 Atomic Arrangement and In Composition in InGaN Quantum Wells (Yoshihiro Kangawa)....Pages 109-124 Initial Epitaxial Growth Processes of III-Nitride Compounds (Toru Akiyama)....Pages 125-144 Polarity Inversion and Electron Carrier Generation in III-Nitride Compounds (Takashi Nakayama)....Pages 145-170 Defects in Indium-Related Nitride Compounds and Structural Design of AlN/GaN Superlattices (Kenji Shiraishi)....Pages 171-183 Novel Behaviors Related to III-Nitride Thin Film Growth (Toru Akiyama)....Pages 185-218 Back Matter ....Pages 219-223