氟化度及单轴应力对氟化石墨烯结构稳定性和能带的影响

兰州理工大学学报 ›› 2020, Vol. 46 ›› Issue (2): 29-34.

氟化度及单轴应力对氟化石墨烯结构稳定性和能带的影响

梁泽芬^1,3, 马生凌¹, 薛红涛¹, 汤富领¹, 王兰喜², 樊丁¹

1.兰州理工大学省部共建有色金属先进加工与再利用国家重点实验室, 甘肃兰州 730050;
2.兰州空间技术物理研究所表面工程国家重点实验室, 甘肃兰州 730000;
3.兰州工业学院机电工程学院, 甘肃兰州 730050

收稿日期:2019-04-22 出版日期:2020-04-28 发布日期:2020-06-23
作者简介:梁泽芬(1983-),女,甘肃古浪人,博士生.
基金资助:
国家自然科学基金(61405084)

Effects of degree of fluorination and uniaxial stress on structural stability and energy band of fluorinated graphene

LIANG Ze-fen^1,3, MA Sheng-ling¹, XUE Hong-tao¹, TANG Fu-ling¹ WANG Lan-xi², FAN Ding¹

1. State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metal, Lanzhou Univ. of Tech. , Lanzhou 730050;
2. State Key Laboratory of Surface Engineering, Lanzhou Institute of Space Technology and Physics, Lanzhou 730000;
3. Mechanical &Electrical Engineering College, Lanzhou Institute of Technology, Lanzhou 730050

Received:2019-04-22 Online:2020-04-28 Published:2020-06-23

摘要/Abstract

摘要： 采用基于密度泛函数理论的第一性原理,通过计算研究了四种(Chair、Zigzag、Boat、Armchair)双面全氟化石墨烯(N_C∶N_F=1∶1)构型,发现Chair型氟化后的石墨烯构型最稳定。在此基础上,系统研究了以Chair形式氟化时不同氟化度和单轴应力对氟化石墨烯结构稳定性与能带的影响.计算结果表明:氟化度越高氟化石墨烯结构越稳定,且双面氟化石墨烯较单面氟化更稳定。对构造的全氟化石墨烯体系沿X方向施加压(拉)应变时,石墨烯体系的起伏高度随单轴应变的增加而减小,导带底和价带顶均发生微小移动、带隙逐渐减小,带隙在轴向压应力作用下减小得更快.

关键词: 第一性原理, 氟化石墨烯, 应力

Abstract: The first-principles approach based on density functional theory (DFT) is used to computationally investigate four kinds of(N_C∶N_F=1∶1)configurations (Chair, Zigzag, Boat, Armchair). The results coming out from computations show that the fluorinated graphene configuration in the form of Chair maintains the most stable. The effects of fluoridation plus uniaxial stress on the structural stability and energy band of fluorine fossils were also studied. Resulting research findings indicate: the higher fluoridation, the more stable fluorine fossils, while double fluorinated graphene seems more stable than single side fluorination. When compressive (tensile) strain is applied to the constructed perfluoroene graphene system along the X direction, the undulating peak of the graphene system decreases with the increase of the single-axis strain. The conduction band bottom and the valence band top both move slightly respectively, and the band gap decreases gradually. The band gap becomes reduced faster under axial compressive stress in this case.

Key words: first-principles, fluorinated graphene, stress

中图分类号:

TB34

梁泽芬, 马生凌, 薛红涛, 汤富领, 王兰喜, 樊丁. 氟化度及单轴应力对氟化石墨烯结构稳定性和能带的影响[J]. 兰州理工大学学报, 2020, 46(2): 29-34.

LIANG Ze-fen, MA Sheng-ling, XUE Hong-tao, TANG Fu-ling WANG Lan-xi, FAN Ding. Effects of degree of fluorination and uniaxial stress on structural stability and energy band of fluorinated graphene[J]. Journal of Lanzhou University of Technology, 2020, 46(2): 29-34.

参考文献

[1] NOVOSELOV K S,GEIM A K,MOROZOV S V,et al.Electric field effect in atomically thin carbon films [J].Science,2004,306(5696):666-669.
[2] YU Z G,ZHANG Y W.Band gap engineering of graphene with inter-layer embedded BN:From first principles calculations [J].Diamond & Related Materials,2015,54(1):103-108.
[3] 任吉昌.石墨烯及相关结构物理性质的调控之第一性原理计算设计 [D].合肥:中国科学技术大学,2015.
[4] STANKOVICH S,DIKIN D A,PINER R D,et al.Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide [J].Carbon,2007,45(7):1558-1565.
[5] YAN J A,CHOU M Y.Oxidation functional groups on graphene:structural and electronic properties [J].Physical Review B,2010,82(12):1303-1307.
[6] ROBINSON J T,BURGESS J S,JUNKERMEIER C E,et al.Properties of fluorinated graphene films [J].Nano Letters,2010,10(8):3001-3005.
[7] SAHIN H,TOPSAKAL M,CIRACI S,et al.Structures of fluorinated graphene and their signatures [J].PhysicalReview,2011,83(11):115432(1-6).
[8] NAIR R R,REN W,JALIL R,et al.Fluorographene:a two dimensional counterpart of teflon [J].Small,2010,6(24):2877-2884.
[9] LEENAERTS O,PEELAERS H,HERNÁNDERZ-NIEVES A D.First-principles investigation of graphene fluoride and graphane [J].Physical Review,2010,82(19):195436(1-6).
[10] 冷艳华.应力作用下石墨烯能带结构研究 [D].济南:山东大学,2015.
[11] SAMARAKOON D K,CHEN Z,NICOLAS C,et al.Structural and electronic properties of fluorographene [J].Small,2011,7(7):965-974.
[12] ANDRES P L,VERGES J A.First-principles calculation of the effect of stress on the chemical activity of graphene [J].Applied Physics Letters,2008,93(17):666-674.
[13] PEREIRA V M,CASTRO NETO A H.Tight-binding approach to uniaxial strain in graphene [J].Physical Review B,2008,80(4):1132-1136.
[14] 渠莉华.应变调控石墨煤的第一性原理研究 [D].西安:陕西师范大学,2016.
[15] KRESSE G,FURTHMLLER J.Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].Computational Materials Science.1996,6(1):15-50.
[16] KRESSE G,FURTHMLLER J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].Physical Review B,1996,54(4):11169-11186.
[17] CHARLIER J C,GONZE X,MICHENAUD J P.First-principles study of graphite monofluoride (CF) [J].Physical Review B,1993,47(24):16162-16168.
[18] LIAO W H,ZHOU B H,WANG H Y,et al.Electronic structures for armchair-edge graphene nanoribbons under a small uniaxial strain [J].European Physical Journal B,2010,76(3):463-467.