低维纳米材料结构和电子性质的第一性原理研究

发布时间：2020-12-14 08:57

　　低维纳米材料因其丰富的物理化学性质引起了工业界和学术界广泛的关注,本文基于Mo2C,InSb,和InP3材料,从一维纳米管,二维纳米片材料考察其在材料电子学,自旋电子学,力学以及催化反应方面的应用。全文共分成五个部分,第一个部分是密度泛函理论简介,第二部分考察单壁Mo2C纳米管磁性和电子学性质的第一性原理研究,第三部分是提出来一种类似于磷烯结构的单层InP3,其具有潜在的析氢反应性能,第四部分是关于InSb单层和单壁纳米管的结构和电子性质的理论研究,第五部分是跟实验合作,Mo掺杂的W18049中的缺陷态在光催化固氮方面具有很好的活性。第一部分就是密度泛函理论简介,采用基于KS理论,解单粒子的薛定谔方程,方法的精度取决于泛函的选择,常规体系采用LDA和GGA,对于弱相互作用体系采用D2（3）或vdw-DF等,关联作用比较强的体系,往往采用与轨道相关的方法,如DFT+U和HSE06等。第二部分是H和T型Mo2C单壁纳米管的结构、电子学和磁性方面的性质,相同直径的扶手椅型Mo2C纳米管的T相比H相能量更低,然而之子型的H比T的能量更低,特别是H（8,0）的纳米管由于结构的畸变比单层的能量还低... 

【文章来源】：中国科学技术大学安徽省 211工程院校 985工程院校

【文章页数】：123 页

【学位级别】：博士

【文章目录】：
摘要
ABSTRACT
Chapter 1 Introduction
    1.1 Transitional metal carbides
    1.2 Nanotubes based on Transition metals
    1.3 Electronic properties and applications of layered materials
    1.4 Outline of the dissertation
Chapter 2 Introduction to Density Functional
    2.1 Hartree-Fock approximation:
    2.2 Hohenberg-Kohn theorem
    2.3 Kohn-Sham equations
    2.4 Exchange-correlation functional
    2.5 Basis sets and pseudopotentials
2C Nanotube: A First-Principles Study">Chapter 3 Magnetic and Electronic Properties of Single-Walled Mo₂C Nanotube: A First-Principles Study
    3.2 Introduction
        3.2.1 Molybdenum carbides
        3.2.2 Transition Metal Dichalcogenides Nanotubes
    3.3     Computational Details
    3.4 Results and Discussion
        3.4.1 Structural Properties of T& H-Type Monolayers
        3.4.2 Formation of Nanotubes to Monolayers
        3.4.3 Electronic Properties
        3.4.4 Stability Analysis
        3.4.5 Magnetic Properties
        3.4.6 Electron Localization Function（ELF）
    3.5 Summary
3 monolayer: Promising candidate for Hydrogen Evolution Reaction">Chapter 4 A Phosphorene-like InP₃ monolayer: Promising candidate for Hydrogen Evolution Reaction
    4.2 Introduction
    4.3 Computational Methodology
    4.4 Results and Discussion
        4.4.1 Exfoliation Energy
        4.4.2 Structural Properties
        4.4.3 Dynamical Stability
        4.4.4 Raman and Infrared spectra
        4.4.5 Thermal Stability
    4.5 Electronic properties
3">    4.6 Electron and hole mobility of InP3

    4.7 Optical Absorbance
    4.8 Electrocatalyst for Hydrogen Evolution Reaction （HER）
    4.9 Summary
Chapter 5 Structural and Electronic Properties of InSb Nano-sheet to Single-walled InSb Nanotubes
    5.2 Introduction
    5.3 Models and computational methods
    5.4 Results and Discussions
        5.4.1 Structures and stabilities
        5.4.2 Rolling to nanotube
        5.4.3 Band structures and electronic properties
        5.4.4 Electron and Hole Motilities
        5.4.5 Optical Properties
        5.4.6 Optical absorption coefficient
        5.4.7 Summary
18O₄₉ by Mo Doping: A Strategy for Tuning N₂ Activation towardsSolar-Driven Nitrogen Fixation">Chapter 6 Refining Defect States in W₁₈O₄₉ by Mo Doping: A Strategy for Tuning N₂ Activation towardsSolar-Driven Nitrogen Fixation
    6.2 Introduction
    6.3 Computational Detail
    6.4 Results and Discussion
        6.4.1 Computational model
        6.4.2 Most stable configuration
2O,OH,H and O₂">        6.4.3 Adsorption of H₂O,OH,H and O₂

        6.4.4 Charge Analysis
        6.4.5 Energy Barrier
    6.5 Summary
Chapter 7 Conclusion
References
Acknowledgement
List of Publications


【参考文献】：
期刊论文
[1]Highly-ordered dye-sensitized TiO2 nanotube arrays film used for improving photoelectrochemical electrodes[J]. XIONG BiTao,WANG ChangRong,LUO JunYan,CHEN BaoXin,ZHOU BaoXue,ZHU ZhiYan.  Science China(Chemistry). 2013(01)



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