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    题名: 鋸齒狀石墨烷奈米帶與其複合材料之電子結構計算
    Electronic structures of Zigzag Graphane nanoribbons and their composites
    作者: 蔡松倪
    Tsai, Sung Ni
    贡献者: 楊志開
    Yang, Chih Kai
    蔡松倪
    Tsai, Sung Ni
    关键词: 石墨烯
    石墨烷
    氮化硼
    過度金屬
    Graphene
    Graphane
    Boron Nitride
    Transition metal
    日期: 2017
    上传时间: 2017-02-08 16:43:11 (UTC+8)
    摘要: 碳(Carbon)為IV A族，每顆碳原子擁有四顆能夠鍵結的電子，碳的同素異形體有數種，最常見為石墨、鑽石、富勒烯(C_60)以及石墨烯(Graphene)，每一種同素異形體所表現的物理性質也不同。其中我以石墨烯這種二維材料進行計算，石墨烯(Graphene)是一個非常良好的導體。但在其碳原子上下交互接上氫原子(Hydrogen)可形成石墨烷扶手椅型(Graphane chair)是一個絕緣體。另一類似結構的材料為氮化硼(Boron Nitride，簡稱BN)，利用3A的硼原子(Boron)與5A的氮原子(Nitride)取代石墨烯中的碳原子形成六角形氮化硼。BN的能隙差很大，故也為不導電之絕緣體。
    　　其中二維的石墨烯(Graphene)又可依特定方式裁切成一維鋸齒狀石墨烯奈米帶(1D zigzag Graphene nanoribbon)。另外若將石墨烷扶手椅型(Graphane chair)上面的氫原子(Hydrogen)拔除，考慮拔除氫原子的鏈狀(chain)的數目其導電性質與磁性將會發生變化。並將一維氮化硼(BN)連接一維鋸齒狀石墨烷奈米帶(1D zigzag Graphane nanoribbon)，於石墨烷奈米帶邊界接上兩顆氫考慮其結合能，再拔去線狀(line)與鏈狀(chain)氫原子探討其能量大小與能帶性質。
    　　最後將一維鋸齒狀石墨烷奈米帶(1D zigzag Graphane nanoribbon)被拔除氫鍊(chain)處加入第一類過度金屬(1st Transition metal)，由於過度金屬擁有3d軌域之角動量，故進一步分析其磁性影響與能帶性質。以上計算皆使用Vienna Ab initio Simulation Package (VASP)計算。
    參考文獻: [1] K. S. Novoselov,; A. K. Geim,; S. V. Morozov,; D. Jiang,; Y. Zhang ,; S. V. Dubonos,; I. V. Grigorieva,; A. A. Firsov, ” Electric Field Effect in Atomically Thin Carbon Films” Science. 22;306(5696):666-9 (2004)
    [2] Kyoko Nakada, Mitsutaka Fujita, Gene Dresselhaus, and Mildred S. Dresselhaus ,’’ Edge state in graphene ribbons: Nanometer size effect and edge shape dependence’’ Phys. Rev. B 54, 17954 (1996)
    [3] L. Pisani, J. A. Chan, B. Montanari, and N. M. Harrison ,’’ Electronic structure and magnetic properties of graphitic ribbons’’ Phys. Rev. B 75, 064418 (2007)
    [4] Jorge O. Sofo, Ajay S. Chaudhari, and Greg D. Barber ,’’ Graphane: a two-dimensional hydrocarbon’’ Phys. Rev. B 75, 153401 (2007)
    [5] C. K. Yang,’’Graphane with defect or transition-metal impurity’’ CarbonVolume 48, Issue 13, Pages 3901–3905 (2010)
    [6] Haibo Zeng, Chunyi Zhi, Zhuhua Zhang, Xianlong Wei, Xuebin Wang, Wanlin Guo, Yoshio Bando, and Dmitri Golberg ,’’ “White Graphenes”: Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping’’ Nano Lett. 10 (12). pp 5049–5055 (2010)
    [7] Mark P. Levendorf, Cheol-Joo Kim, Lola Brown, Pinshane Y. Huang, Robin W. Havener, David A. Muller & Jiwoong Park ,’’ Graphene and boron nitride lateral heterostructures for atomically thin circuitry’’ Nature 488 , 627–632 (2012)
    [8] Robert Drost, Uppstu A, Schulz F, Hämäläinen SK, Ervasti M, Harju A, Liljeroth P.’’ Electronic states at the graphene-hexagonal boron nitride zigzag interface.Nano Lett. 10;14(9):5128-32. (2014)
    [9] Bi-Ru Wu and Chih-Kai Yang ,’’ Electronic structures of graphane with vacancies and graphene adsorbed with fluorine atoms’’ AIP Advances 2, 012173 (2012)
    [10] Bi-Ru Wu and Chih-Kai Yang ,’’ Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study’’AIP Advances 4, 087129 (2014)
    [11] P. Hohenberg and W. Kohn,’’ Inhomogeneous Electron Gas’’Phys. Rev. 136, B864 (1964)
    [12] W. Kohn and L. J. Sham,’’ Self-Consistent Equations Including Exchange and Correlation Effects’’ Phys. Rev. 140 A1133 (1965)
    描述: 碩士
    國立政治大學
    應用物理研究所
    103755008
    資料來源: http://thesis.lib.nccu.edu.tw/record/#G0103755008
    数据类型: thesis
    显示于类别:[應用物理研究所 ] 學位論文

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