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

Abstract

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

CLC Number:

TB34

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.

References

[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.