Graphane/Fluorographene Bilayer: Considerable C-H•••F-C Hydrogen Bonding and Effective Band Structure Engineering

被引:111
作者
Li, Yafei [1 ]
Li, Fengyu [1 ]
Chen, Zhongfang [1 ]
机构
[1] Univ Puerto Rico, Dept Chem, Inst Funct Nanomat, San Juan, PR 00931 USA
关键词
2-DIMENSIONAL C4H-TYPE POLYMER; BORON-NITRIDE; NONCOVALENT INTERACTIONS; ELECTRONIC-PROPERTIES; NANORIBBONS INSIGHT; MAGNETIC-PROPERTIES; MP2; ENERGY; GRAPHENE; FLUORINE; CRYSTAL;
D O I
10.1021/ja3040416
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Systematic density functional theory (DFT) computations revealed the existence of considerable C-H center dot center dot center dot F-C bonding between the experimentally realized graphane and fluorographene layers. The unique C-H center dot center dot center dot F-C bonds define the conformation of graphane/fluorographene (G/FG) bilayer and contribute to its stability. Interestingly, G/FG bilayer has an energy gap (0.5 eV) much lower than those of individual graphane and fluorographene. The binding strength of G/FG bilayer can be significantly enhanced by applying appropriate external electric field (E.-field). Especially, changing the direction and strength of E-field can effectively modulate the energy gap of G/FG bilayer, and correspondingly causes a semiconductor-metal transition. These findings open new opportunities in fabricating new electronics and opto-electronics devices based on G/FG bilayer, and call for more efforts in using weak interactions for band structure engineering.
引用
收藏
页码:11269 / 11275
页数:7
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