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研究生(外文):Hung, Sheng-Hsiung
論文名稱(外文):First Principle Studies of Novel Two-dimensional Materials and Heterostructures
指導教授(外文):Jeng, Horng-Tay
口試委員(外文):Lee, Ting-KuoPai, Woei-WuChung, Chung-HouGuo, Guang-YuLiu, Chang-Hua
外文關鍵詞:2D materialsHeterostructuresmagnetismcharge density waveFirst-principle
  • 被引用被引用:0
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可能。於物理上,我們試著說明由 TaS2的電荷密度波誘導至石墨烯上的現象。於
應用層面,我們用 WSe2與 Fe3GeTe2製造一個可以控制自旋注入的裝置。
維磁性材料 Fe3GeTe2電子元件之特性
The ab-initio method to study physics is popular nowadays due to the development of computer. Research on two-dimensional (2D) materials has become a prominent topic. The 2D magnetic materials become a sensation nowadays. Most of 2D magnetic materials are insulators or metals. We predicted the new 2D half-metal material by density functional theory (DFT). Black phosphorus (BP) is an important 2D material in a decade. Different types of defects in BP are studied well except for Pt. Pt has high formation energy on BP. BP appears to be p-doped and Pt has high work function. Thus, we analyzed the defect of BP caused by Pt intercalation.
2D materials which have weak interaction between layers makes it feasible to create heterostructures. The heterostructures made of different materials have a variety of applications and novel physical properties such as proximity effect. On one hand, we show that there is a CDW proximity effect induced by TaS2. On the other hand, we used WSe2 and Fe3GeTe2 to make a device to control spin injection.
This thesis is organized as following: We give the introductions and motivations in chapter 1. We introduce the basic methods in chapter 2. Chapter 3 displays our prediction for new magnetic two-dimensional materials. We discussed the defect of black phosphorene in Chapter 4. In Chapter 5 we discussed the proximity effect of charge density wave. Finally, Chapter 6 provides an electronic device using two-dimensional magnetic material Fe3GeTe2.
Chapter 1. Introduction 1
1.1 Two-dimensional Magnetic Materials 1
1.2 Defects of Black Phosphorus 3
1.3 Charge Density Wave of TaS2 and Proximity Effect 6
1.4 Valley Polarization 8
Chapter 2. Theoretical Background 10
2.1 Density Functional Theory 10
2.2 Wannier Function 18
2.3 Twilight and Dawn of two-dimensional magnetic material 24
2.4 Estimate Curie Temperature 26
Chapter 3. New two-dimensional magnetic materials EuOX 30
3.1 Computational Details 30
3.2 Results and discussion 31
Chapter 4. Defects in Black phosphorus 43
4.1Computational Details 43
4.2 Results and discussions 44
Chapter 5. Gyotaku of charge density wave from TaS2 to Graphene 55
5.1 Computational Details 55
5.2 Results and discussions 56
Chapter 6. A theoretic explanation of Electric control of valley polarization 74
6.1 Computational Details 74
6.2 Results & discussions 75
Bibliography 84
Appendix 101
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