Effects of edge passivation by hydrogen on electronic structure of armchair graphene nanoribbon and band gap engineering

Lu, Y. H.; Wu, R. Q.; Shen, L.; Yang, M.; Sha, Z. D.; Cai, Y. Q.; He, P. M.; Feng, Y. P.
March 2009
Applied Physics Letters;3/23/2009, Vol. 94 Issue 12, p122111
Academic Journal
We investigated effects of hydrogen passivation of edges of armchair graphene nanoribbons (AGNRs) on their electronic properties using first-principles method. The calculated band gaps of the AGNRs vary continually over a range of 1.6 eV as a function of a percentage of sp3-like bonds at the edges. This provides a simple way for band gap engineering of graphene as the relative stability of sp2 and sp3-like bonds at the edges of the AGNRs depends on the chemical potential of hydrogen gas, and the composition of the sp2 and sp3-like bonds at the edges of the AGNRs can be easily controlled experimentally via temperature and pressure of H2 gas.


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