Chapter 1 Introduction Chapter 2 Basic theories for quantum transport 2.1 Born-Oppenheimer approximation 2.2 Molecular dynamic simulation 2.2.1 Classical molecular dynamics 2.2.2 Ab initio molecular dynamics 2.2.3 Particle statistics 2.3 Electronic structure methods 2.3.1 Hartree-fock method 2.3.2 Density functional theory 2.4 General transport theory 2.4.1 Drude model 2.4.2 Boltzmann transport equation 2.4.3 Linear response transport theory 2.4.4 Quantum transport theory 2.4.5 Landauer approach 2.4.6 Lippmann-Schwinger equation 2.4.7 Non-equilibrium Green's function approach Chapter 3 Electronic structures and transport properties of low-dimensional GaN nanoderivatives: a first-principles study 3.1 Introduction 3.2 Sample structure and computational details 3.3 Results and discussions 3.3.1 Electronic structures of two-dimensional bilayer GaN structures 3.3.2 Transport characteristics of one-dimensional GaN devices 3.4 Conclusion Chapter 4 Length-independent multifunctional device based on penta-tetra-pentagonal molecule: a first-principles study 4.1 Introduction 4.2 Model and method 4.3 Result and discussion 4.4 Summary and conclusion Chapter 5 Modulating the properties of multi-functional molecular devices consisting of zigzag gallium nitride nanoribbons by different magnetic orderings: a first-principles study 5.1 Introduction 5.2 Models and methods 5.3 Results and discussion 5.4 Conclusions Chapter 6 Modulation of electrical performance of zigzag edged tetra-penta-octagonal graphene nanoribbons based devices via boundary passivations 6. 1 Introduction 6.2 Sample structure and computational details 6. 3 Results and discussion 6. 3.1 Electronic structures of TPO-zGNRs-H 6. 3.2 Electronic properties of TPO-zGNRs-X 6. 3.3 Transport properties of TPO-zGNRs-X model devices 6. 3.4 An obvious rectification and NDR effects in TPO-zGNRs-H/O model device 6.4 Conclusions Chapter 7 Direction and strain controlled anisotropic transport behaviors of 2D GeSe-phosphorene vdW heterojunctions 7.1 Introduction 7.2 Sample structure and computational details 7.3 Results and discussion 7.4 Conclusions Chapter 8 Carbon phosphide nanosheet and nanoribbon: insights on modulating their electronic properties by first principles calculations 8.1 Introduction 8.2 Model and methods 8.3 Results and discussion 8.4 Conclusions Chapter 9 High-performance spin rectification in gallium nitride- based molecular junctions with asymmetric edge passivation 9.1 Introduction 9.2 Models and methods 9.3 Results and discussion 9.3.1 Edge-passivation spin transmission 9.3.2 Width-independent rectification behavior 9.4 Conclusions 9.5 Supplementary material Chapter 10 Modulation of electronic structure properties of C/B/AI-doped armchair GaN nanoribbons 10.1 Introduction 10.2 Model and method 10.3 Results and discussion 10.4 Conclusion Chapter 11 Investigation of the electronic and magnetic properties of low-dimensional FeCl2 derivatives by first-principles calculations 11.1 Introduction 11.2 Computational details 11.3 Results and discussion 11.4 Conclusions Chapter 12 Modulation of electronic behaviors of InSe nanosheet and nanoribbons: the first-principles study 12.1 Introduction 12.2 Computational details 12.3 Results and discussion 12.3.1 Electronic structures of InSe nanosheet 12.3.2 Electronic structures of InSe nanoribbon 12.3.3 Electronic transport properties of zISNs 12.4 Conclusions 12.5 Supplementary material References Acknowledgement
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