GraphITA (eBook)

Vittorio Morandi (1971) is Deputy Director of the CNR-IMM Institute (Bologna Unit), chair and member of committees of several international conferences, and permanent reviewer of international projects and top-level scientific journals. His main research interests concern the development of advanced electron microscopy techniques, their application to the study nanomaterials, and the synthesis, characterization, and technological integration of graphene and graphene-based materials. ​Luca Ottaviano (1967) is Associate Professor in Condensed Matter Physics at the University of L'Aquila, where he carries out his research (experimental investigation of surfaces, nano-structures, and 2D systems), teaching, and outreach activity. He is Chair and member of the steering committee of international conferences, permanent member of several national and International Review Panels and reviewer of the topmost ranked Scientific Journals. He enjoys cycling, clay modeling, and novel writing.

Preface 6
Contents 8
1 Thermal Transport in Nanocrystalline Graphene: The Role of Grain Boundaries 10
Abstract 10
1 Introduction 11
2 Methods 11
2.1 Sample Generation 11
2.1.1 Single Interfaces 11
2.1.2 Nanocrystalline Graphene by Grain Growth Method 12
2.1.3 Nanocrystalline Graphene by Voronoi Tessellation 13
2.2 Structural Characterization of Generated Samples 13
2.3 AEMD Simulations 14
3 Results and Discussion 15
3.1 Structural Properties 15
3.1.1 Polygon Distribution 15
3.1.2 Out-of-Plane Buckling 16
3.1.3 Vibrational Density of States 18
3.2 Thermal Transport Properties 20
3.2.1 Thermal Boundary Resistance in Single Boundaries 20
3.2.2 Thermal Conductivity in Nanocrystalline Graphene 21
4 Conclusions 23
References 24
2 Raman Spectroscopy of Graphene Nanoribbons: A Review 27
Abstract 27
1 Introduction 27
2 High-Energy Spectral Region 29
3 Low-Energy Spectral Region 34
4 Conclusions 35
Acknowledgements 36
References 36
Electron--Phonon Coupling in Two-Dimensional Superconductors: Doped Graphene and Phosphorene 39
1 Introduction 39
2 Superconducting Graphene 42
3 Metallic Phosphorene: A Novel Superconducting 2D Material 45
3.1 Computational Methods 46
3.2 Rigid Shift Doping 47
3.3 Realistic Doping by Intercalation or Adsorption 48
4 Conclusions 50
References 51
4 Elastic Properties and Electron–Phonon Coupling of Graphene/Metal Interfaces Probed by Phonon Dispersion 54
Abstract 54
1 Introduction 54
2 Elastic Parameters Evaluated from Phonon Dispersion 55
3 Electron–Phonon Coupling (EPC) and Kohn Anomalies 58
4 Conclusions and Outlook 62
References 62
Ab Initio Calculations and Kinetic Process Simulations of Nitrogen-Doped Graphene 67
1 Introduction 67
2 Methodology 69
3 DFT Results 70
3.1 Nitrogen Doping in Two-Dimensional Graphene 70
3.2 Nitrogen Doping in Zero-Dimensional Graphene Grains 71
4 Process Simulation for Nitrogen-Doped Graphene 73
5 Discussion 74
References 75
From Point to Line Defects in Two-Dimensional Transition Metal Dichalcogenides: Insights from Transmission Electron Microscopy and First-Principles Calculations 76
1 Introduction 76
2 Development of Vacancy Lines in MoS2 Sheets 78
3 Mirror-Twin Boundaries in MoSe2 82
4 Line Defects in WS2 and WSe2 Containing 8- and 5-Membered Rings 84
5 Vacancy Clustering in Other TMDs 87
6 Conclusions and Outlook 88
References 89
7 Morphing Graphene-Based Systems for Applications: Perspectives from Simulations 91
Abstract 91
1 Introduction 91
2 Single-Sheet Suspended Graphene 94
3 Modification of Graphene Electronic Properties 96
3.1 B and N Substitutions and Structural Defects 96
3.2 Effects of the Substrate 97
3.3 Effects of Adatoms 98
4 Reactivity and Interactions Manipulation 99
4.1 Physisorption 99
4.2 Manipulation of Reactivity 104
4.3 Metal-Mediated Adsorption 105
5 Dynamical Morphing 106
6 Conclusions and Perspectives 109
Acknowledgements 109
References 110
8 Perfecting the Growth and Transfer of Large Single-Crystal CVD Graphene: A Platform Material for Optoelectronic Applications 116
Abstract 116
1 Introduction 116
2 Experimental 117
2.1 CVD Synthesis of Graphene 117
2.2 Transfer 118
2.3 Characterisation 119
3 Results and Discussion 119
3.1 Hydrogen Annealing Versus Argon Annealing 119
3.2 Optimisation of Graphene Transfer for Contamination-Free Graphene 122
3.3 Measurement of Transport Properties 123
4 Applications 125
5 Conclusions 126
Acknowledgements 126
References 126
9 Advances in the Fabrication of Large-Area Back-Gated Graphene Field-Effect Transistors on Plastics: Platform for Flexible Electronics and Sensing 128
Abstract 128
1 Introduction 129
2 Transistors Fabrication 131
3 Conclusion 138
Acknowledgements 138
References 138
10 Silicene in the Flatland 140
Abstract 140
1 An Overview on 2D Materials for Nanoelectronics 140
2 Silicene and the Class of X-enes 143
3 A Case in Point: The Phase Diagram of the Epitaxial Silicene 146
4 Towards Device Integration of Silicene and Silicene-like Materials 150
5 Conclusions and Perspectives 153
Acknowledgements 154
References 154
11 Decorated and Modified Graphenes as Electrodes in Na and Li-Ion Batteries 156
Abstract 156
1 Introduction 156
2 Sample Preparation and Characterisation 158
3 Electrochemical Performances 160
4 Discussion 162
5 Conclusions 163
Acknowledgements 164
References 164
12 Chemically Exfoliated Layered Materials for Practical Gas Sensing Applications 166
Abstract 166
1 Introduction 166
2 Materials and Methods 167
2.1 Materials Production 167
2.2 Sensors Fabrications 168
2.3 Sensors Characterization 168
3 Results and Discussion 169
3.1 Gas Sensors Structure 169
3.2 Thermal and Chemical Stability 170
3.3 Sensing Properties 172
4 Conclusion 174
References 174
13 Solutions of Reduced Carbon Allotropes and Their Utilization for Functional Material Generation 177
Abstract 177
1 Introduction 177
2 Discussion 178
3 Conclusions 183
Acknowledgements 184
References 184
14 Synthesis of High-Density Graphene Foams Using Nanoparticle Templates 186
Abstract 186
1 Introduction 186
2 Experimental 187
2.1 Preparation of Low-Density Graphene Foams (LD-GF) 187
2.2 Preparation of High-Density Graphene Foams (HD-GF) 188
2.3 Characterisation 188
3 Results and Discussion 189
3.1 Optimisation of Low-Density Graphene Foams 189
3.2 Development of High-Density Graphene Foams 192
4 Conclusion 195
Acknowledgements 196
References 196
15 Protein-Based Nanostructures and Their Self-assembly with Graphene Oxide 198
Abstract 198
References 209
16 Graphene- and Carbon Nanotubes-Yeast Bionicomposites 212
Abstract 212
1 Introduction 212
2 Graphene-Yeast Bionicomposites 213
3 CNTs-Yeast Bionicomposites 218
4 Conclusions 221
Acknowledgements 221
References 221