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Calculations and Simulations of Low-Dimensional Materials A comprehensive guide to methods for calculating and simulating the properties of low-dimensional materials
Two-dimensional materials are those, such as graphene and 2D oxides, whose thickness is so small as to approach the atomic scale. Potential applications for these materials exist in an enormous range of scientific and industrial fields. A previous era of low-dimensional materials focused on direct experimentation to demonstrate the properties, reactions, and potential applications of these materials; however, in recent years, calculation and simulation have been shown to have considerable predictive power, reducing the period between design and deployment of these potentially critical materials.
Calculations and Simulations of Low-Dimensional Materials offers the first comprehensive survey of this exciting new approach to low-dimensional materials. It guides readers through the foundational physics and through a range of calculation and simulation methods, each with different predictive capacities. Mastery of these methods will enable readers to narrowly tailor the properties of particular materials towards real-world applications, providing confidence in the underlying mechanics and in the range of possible outcomes.
Calculations and Simulations of Low-Dimensional Materials readers will also find:
Broad coverage of material properties, including electronic, spin, magnetic, photonic, optical, electrochemical and transport properties
Discussion of potential applications in areas such as electronics, spintronics, and valleytronics
Examination of further potential applications regarding quantum Hall phase, photonics, optoelectronics, multiferroic, and photocatalysis
Calculations and Simulations of Low-Dimensional Materials is a useful reference for materials scientists, electrochemists, inorganic chemists, physical chemists, photochemists, and the libraries that support these professions.
Contents
1. THEORY AND METHODS
1.1 An Introduction to Density Functional Theory (DFT) and Derivatives
1.2 The kp Model and Tight-Binding Approach
1.3 Green`s Function Many-Body Perturbation Theory
1.3.1 GW Approximation
1.3.2 GW and Bethe-Salpeter Equation
1.4 Time-Dependent Density Functional Theory (TDDFT) and Nonadiabatic Molecular Dynamics (NAMD)
2. NEW PHYSICAL EFFECTS BASED ON BAND STRUCTURE
2.1 Valley-Contrasting Physics
2.1.1 Intrinsic Valley Polarization
2.1.2 Valley Polarization by Foreigner Atom Doping
2.1.3 Valleytronics in van der Walls Heterostructures
2.2 Rashba Effects
2.3 Ferromagnetic Order in Two- and One-Dimensional Materials
2.3.1 Two-Dimensional Materials
2.3.2 One-Dimensional Materials
2.4 Interline States in Two-Dimensional Material
3. MANY-BODY EFFECTS IN LOW-DIMENSIONAL MATERIALS
3.1 Electron-Electron Self-Energy Interaction and Bang Gap Renormalization
3.2 Electron-Hole Excitonic Effects and Absorption
3.3 Electron-Phonon Coupling
3.4 Interlayer Exciton and Valley-Dependent Optical Selection Rule
4. PHOTOEXCITED CHARGE CARRIER DYNAMICS AND TRANSPORT
4.1 Charge Separation
4.2 Charge Recombination
4.3 Light-Electricity Conversion
5. TWO-DIMENSIONAL TOPOLOGICAL STATES
5.1 Topological Insulators
5.2 Topological Crystalline Insulators
5.3 Quantum Anomalous Hall Effect
5.4 Antiferromagnetic Topological Insulators
5.5 Mixed Topological Semimetals
6. PHOTO(ELECTRO)CHEMICAL REACTIONS
6.1 Ion-Battery
6.2 Two-Dimensional Materials Based Photocatalysts
6.3 Computational Electrochemistry
6.3.1 Oxygen Evolution Reaction (OER) and Hydrogen Evolution Reaction (HER)
6.3.2 Nitrogen Reduction Reaction (NRR)
