Advances in the Chemistry and Physics of Materials: Overview of Selected Topics

Contents
A. Nanomaterials
	1. Nanotubes
		1. Introduction
		2. Carbon nanotubes
			2.1. Synthesis
				2.1.1. Arc discharge method
				2.1.2. Laser ablation
				2.1.3. Chemical vapor deposition (CVD)
			2.2. Selective generation of CNTs
			2.3. Characterization
			2.4. Purification
			2.5. Functionalization
			2.6. Properties of carbon nanotubes
		3. Inorganic Nanotubes
			3.1. Synthesis
			3.2 . Properties of inorganic nanotubes
		4. Misfit Layered Nanotubes
		5. Outlook
		References
	2. Graphene and Other 2D Materials
		1. Introduction
		2. Structural Aspects
			2.1. Graphene
			2.2. Borocarbonitrides
			2.3. Transition metal dichalcogenides
		3. Synthesis
		4. Giant Magnetoresistance and Superconductivity
		5. Transistors
		6. Sensors
			6.1. Material sensors
			6.2. Photodetectors
		7. Supercapacitors
		8. Oxygen Reduction Reaction
		9. Lithium-Ion Batteries
		10. Hydrogen Evolution Reaction
		11. Conclusion and Outlook
		References
	3. Opportunities and Challenges in Quantum Dots
		1. Introduction
		2. Synthesis of Colloidal QDs
		3. Optical Applications
			3.1. Photovoltaics
			3.2. Quantum Dot Light Emitting Diodes (QD-LEDs)
			3.3. Quantum dots for display applications
			3.4. Quantum dot lasing
		4. Magnetism in Quantum Dots
		5. Biomedical Imaging and Drug Delivery
		6. Quantum Dots: Present Status and Outlook for the Future
		References
	4 Advances in Heterostructure Metamaterials for Solid-State Energy Conversion
		1. Introduction
		2. Idea Behind Superlattice and Heterostructure Metamaterials
		3. Semiconductor Heterostructure: 50 years of Remarkable Progress
		4. 2D Semiconductor Heterostructure
		5. Metal/Semiconductor Heterostructure: A New Paradigm in Solid-State Devices
			5.1. Hot electrons – photochemical reactions
			5.2. Thermionic energy conversion
			5.3. Hyperbolic metamaterials
			5.4. Solar-thermophotovoltaics
		6. Neuromorphic Computing Heterostructure
		7. Conclusion and Outlook
		References
	5. Self-forming Templates and Nanofabrication
		1. Introduction
		2. Nanofabrication
			2.1. Fabrication methods
				2.1.1. Nanosphere lithography
				2.1.2. Self-forming
				2.1.3. Self-assembly
			2.2. Device Fabrication and Applications
				2.2.1. Transparent conducting electrodes
				2.2.2. Applications from BCP patterning
				2.2.3. Nanogap arrays
				2.2.4. SERS
		3. Summary
		References
B. Other Materials and their Properties
	6. Towards Precision and Adaptive Supramolecular Materials
		1. Introduction
		2. Passive Supramolecular Materials
			2.1. Mechanical
			2.2. Electronics
			2.3. Biological
		3. Active Supramolecular Materials
			3.1. Living supramolecular polymerization
			3.2. Transient supramolecular polymerization
		4. Outlook
		References
	7. Porous Materials: Recent Developments
		1. Introduction to Porous Materials
		2. Energy Storage (Supercapacitor Applications)
		3. Adsorption and Separation
		4. Catalysis
		5. Drug Delivery
		6. Light Emission and Sensing Applications
		7. Conclusion and Future Prospects
		References
	8. Development of Biomolecule Integrated Materials and their Biological Applications
		1. Introduction
		2. Protein Based Materials
		3. Peptide Based Materials
		4. Nucleic Acid Based Materials
		5. Carbohydrate-Based Biomaterials
		6. Fatty Acid and Lipid Derived Biomaterials
		7. Conclusion
		Acknowledgments
		References
	9. The Collodial Glass Transition
		1. Introduction
		2. Colloids as Model Atoms
			2.1. Basics
			2.2. Brief summary of condensed matter phenomena probed using colloids
		3. Supercooled Colloidal Liquids as a Testbed for Theories of Glass Transition
			3.1. Mode-coupling theory
				3.1.1. Dynamical heterogeneity
			3.2. Dynamical facilitation theory
			3.3. Random first-order transition theory
		4. Using Dynamical Crossovers to Distinguish Between Competing Theories of Glass Formation
			4.1. The mobility transfer function
		5. Conclusions
		References
	10. Linear Magnetoelectrics and Multiferroics
		1. Introduction
		2. Linear Magnetoelectrics
			2.1. Symmetry considerations
			2.2. Microscopic origin
			2.3. Linear magnetoelectric materials
		3. Multiferroics
			3.1. Type-I multiferroics
				3.1.1. Ferroelectricity due to lone pairs
				3.1.2. Ferroelectricity due to geometric frustration
				3.1.3. Ferroelectricity due to charge ordering
			3.2. Type-II multiferroics
				3.2.1. Spiral magnetic structures
					3.2.1.1. Cycloidal magnetic structure
					3.2.1.2. Conical magnetic structure
					3.2.1.3. Proper-screw spin structure
				3.2.2. Collinear spin structures
			3.3. Type-III multiferroics
		4. DC Bias Technique
		5. Summary
		References
	11. Phase Transitions in Materials
		1. Introduction
		2. Structural Phase Transitions
			2.1. Solid-solid phase transition
			2.2. Solid-liquid phase transitions
			2.3. Liquid crystals
			2.4. Glass transition
			2.5. Sol-Gel transition
		3. Magnetic Phase Transitions
		4. Transport Phase Transitions
			4.1. Metal-insulator phase transition
			4.2. Topological phase transitions
			4.3. Superconductivity
			4.4. Quantum phase transitions
		5. Summary
		References
C. Energy Materials
	12. Advances in Electrode Materials for Sodium-ion Batteries
		1. Introduction
		2. A Brief History
		3. Design Consideration
		4. Electrode Materials for SIBs
			4.1 . Positive electrode materials
				4.1.1 . Layered oxides
				4.1.2 . Polyanionic compounds
			4.2. Negative electrode materials
				4.2.1 Carbonaceous materials
				4.2.2 Titanium oxides
				4.2.3 . Alloys
		5. Summary and Outlook
		References
	13. Supercapacitors Based on Graphene, Borocarbonitrides and Molybdenum Sulphides
		1. Introduction
		2. Two-dimensional Layered Material Based Supercapacitors
			2.1. Graphene
			2.2. Graphene composites with conducting polymers
			2.3. Nitrogen doped graphene
			2.4. Boron doped graphene
			2.5. Borocarbonitrides
			2.6. Molybdenum sulphide
		References
	14. Photovoltaics: Materials and Devices
		1. Introduction
		2. Some Important Concepts in PV
			2.1. The photoactive layer of the solar cell: The p-n junction
		3. Types of Si Solar Cell Technologies
		4. Non Silicon-based PVs
		5. Shockley–Quessier(S–Q) Limit
		6. Overcoming the S–Q Limit
			6.1. Tandem-junction and multijunction cells
			6.2. Multiple exciton generations
			6.3. Solar concentrators
		7. Solution-Processed Solar Cells
		8. Organic Solar Cells and Bulk Heterojunction Concept
			8.1. Photophysics of OSCs
			8.2. Recombination losses
			8.3. BHJs: donors and acceptor molecules
			8.4. Hybrid organic-inorganic perovskite solar cells
				8.4.1. Properties of HOIP: Reasons for unprecedented interest
		9. Need for a Reliable Monitoring Tool
		10. Near Future Outlook and Prospects
		Acknowledgments
		References
	15. Thermoelectric Energy Conversion
		1. Introduction
		2. Electronic Structure Modulation: Enhancement of Seebeck Coefficient
			2.1. Valence band convergence
			2.2. Slight symmetry reduction
			2.3. Resonance level
			2.4. Synergistic approach
		3. Thermal Conductivity Minimization
			3.1. Extrinsic approaches
				3.1.1. Solid-solutions: Point defect phonon scattering
				3.1.2. Nanostructuring
			3.2. Intrinsically low thermal conductivity: role of chemical bonding
		4. Conclusions and Outlook
		Acknowledgments
		References
	16. Generation of Hydrogen by Water Splitting
		1. Introduction
		2. Photocatalytic Water Splitting
			2.1. Photoreduction of H2O to produce H2
			2.2. Photooxidation of H2O to produce O2
			2.3. Overall decomposition of water to produce stoichiometric H2 and O2
			2.4. Reaction set-up and measurements units
		3. Thermochemical Water Splitting
			3.1. Two-step thermochemical approach
				3.1.1. Based on CeO2 and perovskites
			3.2. Low temperature multiphase cycle
		4. Electrochemical Water Splitting
			4.1. Electrochemistry of water splitting reaction
				4.1.1. Catalyst selection
		5. Photoelectrochemical Water Splitting
		6. Conclusion
		References
	17. Thermochemical CO2 Reduction
		1. Introduction
			1.1. The carbon cycle, GHG (Green House Gases) emissions and environmental crisis
			1.2. The solution to the problem
			1.3. CO2 chemistry
				1.3.1. Energetics of CO2 utilization
		2. Brief Overview on Thermochemical CO2 Hydrogenation Process
		3. Products, Catalysts and Reaction Mechanisms
			3.1. Carbon monoxide
			3.2. CO2 to CH3OH
			3.3. CO2 to DME
			3.4. CO2 to CH4
		4. Summary and Outlook
		References
D. Theoretical and Computational Materials Science
	18. Computational Modelling of Charge Transport Through Molecular Devices
		1. Introduction
		2. Challenges in Understanding Molecular Electronics and Transport
			2.1. Transport
			2.2. Molecular electronics
				2.2.1. Classical transport
				2.2.2. Ballistic transport
				2.2.3. Coherent and diffusive transport
		3. Proposed Approaches and Models
			3.1. Charge transport
			3.2. Non-equilibrium transport
		4. Theoretical Formulation for the Estimation of the Charge Carrier Transport
			4.1. Marcus theory of charge transfer
			4.2. Estimation of reorganization energy and transfer integral from first principles
				4.2.1. Reorganization energy
				4.2.2. Transfer integral
				4.2.3. Dimer–Splitting method
				4.2.4. Fragment orbital approach
		5. Various Aspects of Molecules Connected between Macroscopic Electrodes
			5.1. The condition of negative differential conductance
			5.2. The role of donor–acceptor groups
		6. Three Terminal Single Molecule Devices and the Role of Dielectric
		7. Conclusions and Future Perspective
		Acknowledgements
		References
	19. Predictive Models of Multi-scale Behavior of Materials: Mechanistic versus Machine Learning Schemes
		1. Introduction
		2. Principles of Modeling and Simulation
			2.1. Mechanistic modeling
			2.2. Models using machine learning
			2.3. Simulation of material behavior
		3. The Total Energy Function
		4. Thermodynamics of Materials
			4.1. Quasi-harmonic modeling of thermodynamics of materials
			4.2. Modeling structural transitions: Strong anharmonicity
		5. Modeling Disorder and Defects in Solids
			5.1. Chemical substitutional disorder
			5.2. Periodic models of amorphous structures
			5.3. Discrete dislocation dynamics
		6. Phenomenological Models
			6.1. Ginzburg–Landau free energy
			6.2. Ductility versus Brittleness of a Material
		7. Machine Learning Constrained by Dimensional Analysis and Scaling Laws
		8. Summary
		Acknowledgement
		References and Citations
	20. Computational Materials Design Using DFT Databases and Descriptors
		1. Introduction
		2. High Throughput Computing and DFT Databases
		3. Examples of Descriptors
			3.1. Descriptors for structural prediction of 3D compounds
			3.2. Descriptors for prediction of structures of 2D self assembled monolayers
		4. Conclusions
		References
	21. Mechanical Behaviour of Glasses and Amorphous Materials
		1. Introduction
		2. Background and Previous Work
		3. Recent Investigations
		4. Outlook
		References
Index