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(NC∶NF=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.
The first-principles approach based on density functional theory(DFT)is used to computationally investigate four kinds of(NC∶NF=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.
作者
梁泽芬
马生凌
薛红涛
汤富领
王兰喜
樊丁
LIANG Ze-fen;MA Sheng-ling;XUE Hong-tao;TANG Fu-lingx;WANG Lan-xi;FAN Ding(State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metal, Lanzhou Univ. of Tech., Lanzhou 730050;State Key Laboratory of Surface Engineering, Lanzhou Institute of Space Technology and Physics, Lanzhou 730000;Mechanical & Electrical Engineering College, Lanzhou Institute of Technology, Lanzhou 730050)
出处
《兰州理工大学学报》
CAS
北大核心
2020年第2期29-34,共6页
Journal of Lanzhou University of Technology
基金
国家自然科学基金(61405084)。
关键词
第一性原理
氟化石墨烯
应力
first-principles
fluorinated graphene
stress
