掺杂氮化硼纳米带电学特性的理论研究
发布时间：2020-12-23 22:52
因为六方氮化硼石墨烯具有相似的结构,氮化硼纳米带引起了科学家的注意。尽管有相似之处,但BN纳米材料具有完全不同的化学和物理性质。与导体石墨烯不同,BNNR是具有宽带隙,高热稳定性,机械强度等的半导体。氮化硼纳米带的几何结构可能会创建可替代石墨烯纳米带的替代材料的关键。通过改变宽度手性边缘修饰以及引入空位和掺杂缺陷等方法来控制BNNR的带隙和电学性能和磁性能。本文采用基于第一性原理的密度泛函理论研究了碳掺杂对单层和双层氮化硼纳米带参数的影响。计算结果表明,碳掺杂减少了所有BNNR研究类型的带隙并增加了电导率。作为能带结构和态密度图分析的结果,在所有结构中都发现了边缘效应,即,与中心替代相比,对于双层纳米带,边缘替代在能带结构图中导致了更多的杂质态。杂质态的数量大于单层的数量。另外,这些状态更靠近带隙的中间而对于中心替代,杂质状态更靠近带隙的边界。这种现象导致电导率进一步增加并且带隙宽度减小。氮原子替代将BNNR变成p型半导体,而硼原子替代的BNNR变成n型半导体。双层纳米带具有比单层小的带隙。另外,所有的掺杂结构都是自旋极化的并且是磁性的,而所有的本征纳米带都是非磁性的半导体。因此,碳掺...
【文章来源】：哈尔滨工业大学黑龙江省 211工程院校 985工程院校
【文章页数】：92 页
【学位级别】：硕士
【文章目录】：
摘要
Abstract
Chapter 1 Introduction
1.1 Source of the Topic
1.2 Research Background and Significance
1.3 Status of Researches in Related Fields at Home and Abroad
1.3.1 Research Status of Boron Nitride Nanoribbon Properties
1.3.2 Multi-layered Boron Nitride Nanomaterials Research Status
1.3.3 Analysis of Literature Review
1.4 Main Research Content
Chapter 2 Theoretical Basics and Simulation Software
2.1 Introduction
2.2 Density Functional Theory Basics
2.2.1 DFT Background
2.2.2 Hartree-Fock Approximation
2.2.3 Density Functional Theory
2.3 Materials Studio Software
2.3.1 DMol3 Module
2.3.2 CASTEP Module
2.4 Chapter Conclusion
Chapter 3 Single Layer Boron Nitride Nanoribbon Research
3.1 Introduction
3.2 Study of Pure BNNR
3.2.1 Model Building
3.2.2 Geometry Optimization
3.2.3 Electronic Properties Calculation
3.3 Study of Carbon Doped BNNR
3.3.1 Features of Model Building
3.3.2 Study of BNNR with Carbon-Nitrogen Atom Substitution
3.3.3 Study of BNNR with Carbon-Boron Atom Substitution
3.4 Chapter Conclusion
Chapter 4 Research of Boron Nitride Nanoribbon Bilayer
4.1 Introduction
4.2 Pure BNNR Bilayer
4.2.1 Bilayer Model Building
4.2.2 Geometry Optimization
4.2.3 Electronic Properties Calculation
4.3 Carbon Doped BNNR Bilayer
4.3.1 Features of Doped BNNR Bilayer Model Building
4.3.2 Doped BNNR Bilayer Geometry Optimization
4.3.3 Electronic Properties Calculation
4.4 Chapter Conclusion
Conclusion
结论
References
Acknowledgement
本文编号：2934478
【文章来源】：哈尔滨工业大学黑龙江省 211工程院校 985工程院校
【文章页数】：92 页
【学位级别】：硕士
【文章目录】：
摘要
Abstract
Chapter 1 Introduction
1.1 Source of the Topic
1.2 Research Background and Significance
1.3 Status of Researches in Related Fields at Home and Abroad
1.3.1 Research Status of Boron Nitride Nanoribbon Properties
1.3.2 Multi-layered Boron Nitride Nanomaterials Research Status
1.3.3 Analysis of Literature Review
1.4 Main Research Content
Chapter 2 Theoretical Basics and Simulation Software
2.1 Introduction
2.2 Density Functional Theory Basics
2.2.1 DFT Background
2.2.2 Hartree-Fock Approximation
2.2.3 Density Functional Theory
2.3 Materials Studio Software
2.3.1 DMol3 Module
2.3.2 CASTEP Module
2.4 Chapter Conclusion
Chapter 3 Single Layer Boron Nitride Nanoribbon Research
3.1 Introduction
3.2 Study of Pure BNNR
3.2.1 Model Building
3.2.2 Geometry Optimization
3.2.3 Electronic Properties Calculation
3.3 Study of Carbon Doped BNNR
3.3.1 Features of Model Building
3.3.2 Study of BNNR with Carbon-Nitrogen Atom Substitution
3.3.3 Study of BNNR with Carbon-Boron Atom Substitution
3.4 Chapter Conclusion
Chapter 4 Research of Boron Nitride Nanoribbon Bilayer
4.1 Introduction
4.2 Pure BNNR Bilayer
4.2.1 Bilayer Model Building
4.2.2 Geometry Optimization
4.2.3 Electronic Properties Calculation
4.3 Carbon Doped BNNR Bilayer
4.3.1 Features of Doped BNNR Bilayer Model Building
4.3.2 Doped BNNR Bilayer Geometry Optimization
4.3.3 Electronic Properties Calculation
4.4 Chapter Conclusion
Conclusion
结论
References
Acknowledgement
本文编号：2934478
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