Calculations and Simulations of Low-Dimensional Materials Tailoring Properties for Applications

by Dai, Ying; Wei, Wei; Ma, Yandong; Niu, Chengwang

• ISBN13: 9783527349098
• ISBN10: 352734909X
• Edition: 1st
• Format: Hardcover
• Copyright: 2022-08-08
• Publisher: Wiley-VCH

Summary

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.

Author Biography

Ying Dai received her B.S. degree in 1984 and Ph.D. in 1998 from Shandong University. She joined the State Key Laboratory of Rare Earth Materials at Peking University as a post-doctoral researcher from 1998 to 2000. She became Full Professor in 2003 at School of Physics, Shandong University. Her current research interests mainly focus on electronic structures and related properties of semiconductors, such as topological states, excited-state properties and new physical effects, and on applications in such as photocatalysis, electrocatalysis, optoelectronics, and photovoltaics.

Wei Wei obtained the Ph.D. degree in 2011 from Shandong University, and now is an associate professor of the School of Physics at the Shandong University. His research topics include excited-state properties and photo(chem)chemical properties of 2D material.

Yandong Ma received his B.S. degree in 2009 and Ph.D. in 2014 at Shandong University under the supervision of Prof. Ying Dai. Afterwards he worked as a postdoc at Jacobs University. In 2016, he moved to Leipzig University as a postdoc. Since September of 2017, he joined Shandong University as a Full Professor. His research interests focus on the electronic and spintronic behaviors of two-dimensional materials.

Chengwang Niu received his Ph.D. degree in 2013 from Shandong University and then moved as a post-doctoral to Research Center Jülich Germany from 2013 to 2018. He joined Shandong University as a professor in October 2018. His research interests are the materials modeling and simulation from density functional theory, special focus is on novel topological materials, topological phase transitions, electronic and magnetic properties of solids, surfaces, and interfaces, anomalous and spin Hall effects.

Table of 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)