Моделирование влияния модификации структуры низкоразмерных материалов ZnO, β-C3N4, InSe и однослойного бора на их физические свойства Лэй Сюе

Короткий опис

Лэй, Сюе.
Моделирование влияния модификации структуры низкоразмерных материалов ZnO, β-C₃N₄, InSe и однослойного бора на их физические свойства = Modeling the influence of structure modification of low-size ZnO, β-C₃N₄, InSe and single-layer boron on their physical properties : Modeling the influence of structure modification of low-size ZnO, β-C₃N₄, InSe and single-layer boron on their physical properties : диссертация ... кандидата физико-математических наук : 01.04.07 / Лэй Сюе; [Место защиты: ФГАОУ ВО «Уральский федеральный университет имени первого Президента России Б.Н. Ельцина»]. - Екатеринбург, 2020. - 143 с. : ил.
Оглавление диссертациикандидат наук Лэй Сюе
TABLE OF CONTENTS
INTRODUCTION
CHAPTER 1. LITERATURE REVIEW
1.1 The application of density functional theory
1.1.1 Applications in solid state physics
1.1.2 Applications in quantum chemistry
1.1.3 Applications in molecular electronics
1.1.4 Applications in molecular systems modeling
1.1.5 Current problems of the methodology of basic principles of calculation
1.1.6 New approaches in first-principle calculations
1.2 From methods to materials
1.2.1 Investigation of the condition of defects according to the properties of materials
1.2.2 Modeling of nanosystems and their stability
1.3 Conclusion
CHAPTER 2. THEORETICAL AND METHODOLOGICAL BASIS OF THIS STUDY
2.1 Density functional theory
2.2 Calculation of optical properties by first-principle methods
2.3 Accounting for weak interactions in first-principle calculations
2.4 Surface modeling in first-principle calculations (Surface as a model for describing nanoparticles larger than 10 nm)
2.5 Conclusion
CHAPTER 3. INVESTIGATION OF THE EFFECT OF DEFECTS ON THE ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF MATERIALS
BY THE EXAMPLE OF BERYLLIUM IMPURITIES IN ZINC OXIDE
CHAPTER 4. INVESTIGATION OF THE ELECTRONIC STRUCTURE, CHEMICAL ACTIVITY AND OPTICAL PROPERTIES OF ,№N4
4.1 Description of the crystal structure and the effect of disordering on the
electronic structure and optical properties
4.2 Surface modeling and identification of surface activity centers
4.3 Nanocluster Modeling
4.4 The effect of covalent modification on the electronic structure and optical properties of nanostructured (surface and nanoclusters) ß-C3N
4.5 Conclusion
CHAPTER 5. MODELING BOROPHENE OXIDATION
5.1 Description of borophene and its structural varieties
5.2 A step-by-step description of the oxidation process of two borophene allotropes
5.3 The proposal of a simplified method to identify centers of chemical activity on the surface of two-dimensional systems
5.4 Description of the mechanical and magnetic properties of borophene
5.5 The use of oxidized borophene as a membrane for the separation of atomic hydrogen and protons
5.6 Conclusion
CHAPTER 6. NON-COVALENT MODIFICATION OF INDIUM SELENIDE100
6.1 Two-dimensional topological materials and their potential application
6.2 Description of the atomic structure of indium selenide and the current state in the description of the surface activity of indium selenide and related materials
6.3 The effect of adsorption on the electronic structure and optical properties of
indium selenide
6.4 The effect of additional distortion of the InSe-substrate on molecular adsorption
6.5 Conclusion
CONCLUSION
LIST OF REFERENCES