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    Title: 石墨烷與氮化硼混合奈米帶的電子結構:第一原理計算
    Electronic structures of hybrid graphane-boron nitride nanoribbons: A first-principles study
    Authors: 曾威華
    Tseng, Wei Hua
    Contributors: 楊志開
    Yang, Chih Kai
    曾威華
    Tseng, Wei Hua
    Keywords: 石墨烯
    石墨烷
    氮化硼
    Graphene
    Graphane
    Boron Nitride
    Date: 2015
    Issue Date: 2016-01-04 16:52:31 (UTC+8)
    Abstract: 少層石墨 (few-layer graphene) 是一個二維系統,層與層之間的作用力為凡德瓦爾力且十分微弱,科學家相信可以將其分離,終於在2004年被分離出來。在單層石墨(single-layer graphene)中,每一個碳原子提供四個電子,其中三個電子以σ鍵連接另外三個碳原子呈蜂巢狀結構,另一個電子形成π鍵貢獻於費米能附近,故石墨屬於無能隙半導體。此外Graphene又可以在其上下交互接氫原子而變成Graphane chair,原來碳原子的π電子和氫原子形成共價鍵,所以變成了絕緣體。另一個類似結構的材料為氮化硼(Boron Nitride,簡稱BN),是利用3A族的硼原子和5A族的氮原子分別交互取代了石墨中的碳原子。BN的共價性質比石墨來的低,所以能帶差變大,成為不可導電的絕緣體。
    由單層石墨裁切而成的一維鋸齒狀奈米石墨帶(1D zigzag graphene nanoribbon)具有反鐵磁的穩定結構。另外將若將Graphane上面的氫原子去除掉,其電子性質與磁性將會發生變化。所以我用第一原理計算一維BN連接Graphane材料的導電、磁性和能帶性質,並考慮不同寬度的影響。進一步研究固定同一個長度的Graphane時候,去除線狀(line)和鏈狀(chain)氫原子將會如何改變磁性和能帶性質。
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    [7] Mark P. Levendorf, Cheol-Joo Kim, Lola Brown, Pinshane Y. Huang, Robin W. Havener, David A. Muller & Jiwoong Park , Nature 488 , 627–632 (2012)
    [8] Robert Drost, Uppstu A, Schulz F, Hämäläinen SK, Ervasti M, Harju A, Liljeroth P. , Nano Lett. 10;14(9):5128-32. (2014)
    [9] Sun-Woo Kim, Hyun-Jung Kim, Jin-Ho Choi, Ralph H. Scheicher, and Jun-Hyung Cho , Phys. Rev. B 92, 035443 (2015)
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    Description: 碩士
    國立政治大學
    應用物理研究所
    102755013
    Source URI: http://thesis.lib.nccu.edu.tw/record/#G0102755013
    Data Type: thesis
    Appears in Collections:[應用物理研究所 ] 學位論文

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