›› 2011, Vol. 24 ›› Issue (11): 120-.

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Effect of Several Defects on the Electronic Structure of Graphene

 MIAO Ya-Ning, MIAO Wei, ZHENG Li, LI Yang, YUAN Jiang-Ni, ZHANG Zhi-Yong   

  1. (School of Information Science and Technology,Northwest University,Xi'an 710127,China)
  • Online:2011-11-15 Published:2011-11-25


First-principles calculations within the generalized gradient approximation(GGA) and density functional theory(DFT) are carried out on the electrical structure of eigen and defective Graphene supercell.Several defects,including Stone-Wales defects,single vacancy defects and double vacancy defects,and their effects on the electrical properties of Graphene are studied.It is found that the existence of the several defects are all accompanied with new energy states in the gap,and magnify the Graphene's band gap to a corresponding degree,and the density of state changes accordingly.Stones-wales defects add the Graphene's band gap up from 0e V to 0.637 eV,and single vacancy defects to 1.591 eV,and double vacancy defects to 1.207 eV.

Key words: graphene;electronic structure;defect;DFT

CLC Number: 

  • TN302