以第一原理研究石墨、單層與雙層石墨烯在外加應力下的電學性質與光學性質

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以第一原理研究石墨、單層與雙層石墨烯在外加應力下的電學性質與光學性質

First-Principle Study of Electronic Structure and Optical Properties of Graphite,Graphene and Bilayer Graphene under Strain

黃俊銘 , Masters　　Advisor：梁贊全　　

繁體中文

ALDA近似；轉移波數向量；迪拉克錐；雙層石墨烯；石墨烯；石墨；含時密度泛函理論； RPA近似；局域場效應； EELS頻譜； Wave vector of light q ； Dirac cone ； Bilayer graphene ； Graphene ； Graphite ； Time-Dependent Density-Functional Theory ； ALDA ； RPA ； Local field effect ； EELS

Abstract │ Reference (13) │ Altmetrics

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Abstract
Graphene has attracted increasing attention in both theory and application from researchers due to their outstanding mechanical and electronic properties. The purpose of this thesis was to use Density Functional Theory (DFT) and Time-Dependent Denisty Functional Theory (TDDFT) to determine both the electrical and optical properties of graphite, graphene and bilayer graphene under homogeneous, armchair and zigzag strains. The effects of the strain on both band structure and work function were evaluated. Moreover, the Electron Energy Loss Spectroscopy (EELS) of strained graphite, graphene and bilayer graphene were calculated with in-plane and out-of-plane of vanishing momentum transfer of the light. Furthermore, the different calculation methods, e.g., Random Phase Approximation (RPA) and Adiabatic Local-Density Approximation (ALDA), with and without inclusion of local-effects were calculated and compared.
Results indicate that the strain effects on the electronic structure of graphite and AB stacking graphine were very similar. The size of eye shape, which was formed by the intersection of  and  bands near the Fermi level, increased as the applied strain increased. The strain effect on the electronic structure of graphene and bilayer graphene with AA stacking also shows very similar results. The Dirac point moved for stretching and compressed strain. We found that the work function of both monolayer and bilayer graphenes increased as the compressive strain increased and had a minimum at about -20%. Furthermore, for q parallel to the plane,the EELS of graphene and bilayer graphene inclusion of local-field effects show the similar results with those of exclude of the local-field effects. On the contrary, the local-field effects were found to be important for the EELS as q perpendicular to the plane.

Key words: Time-Dependent Density-Functional Theory,Graphite,
Graphene,Bilayer graphene,Dirac cone, Wave vector of light q,ALDA,
RPA,Local field effect,EELS

Reference ( 13 ) 〈TOP〉

[7]C. Ambrosch-Draxl, Phys. Scripta. T109, 48-53(2004).
連結：
[9]Stephan Sagmeister and Claudia Ambrosch-Draxl, Phys. Chem. Chem. Phys, 11, 4451-4457(2009).
連結：
參考文獻
[1] Jen-Hsien Wong, Bi-Ru Wu and Ming-Fa Lin, Phys. Chem. C 116, 8271(2012).
[2] Seon-Myeong Choi, Seung-Hoon Jhi, and Young-Woo Son, Phys. Rev. B81, 081407(2010).

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