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Tuning the Electronic Transport Properties of Zigzag Graphene Nanoribbons via Hydrogenation Separators

Li, Xiao-Fei (författare)
KTH,Teoretisk kemi och biologi
Wang, Ling-Ling (författare)
Chen, Ke-Qiu (författare)
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Luo, Yi (författare)
KTH,Teoretisk kemi och biologi
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Ingår i: The Journal of Physical Chemistry C. - 1932-7447 .- 1932-7455. ; 115:49, s. 24366-24372
  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
  • Hydrogenation technique is known to be useful for opening up the band gap and controlling the electronic properties of the graphene. We have demonstrated with first principles calculations that the hydrogenation can be used to make separators to electrically separate zigzag graphene nanoribbons (zGNR) and tune their transport properties. First principles calculations reveal that each hydrogenation separator can introduce two conducting edge-like states into the subbands around the Fermi level, which can greatly enhance the conductance of the system. We find that the zGNRs with hydrogenation separators are still spin polarized; the distributions of spin densities are mainly located along the two edges of the pristine nanoribbon and the borders of the separators. The current polarization shows a nice oscillation behavior as a function of the position of the separator, which originates from the symmetry dependent transport character of the zGNRs. Moreover, we find that the hydrogenation separators can screen the impact of rough edges, which makes rough-edge zGNRs behave like smooth-edge zGNRs. Our findings could be very useful for designing electronic devices based on the hydrogenation of graphene nanoribbons.


NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)
NATURVETENSKAP  -- Kemi (hsv//swe)

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Li, Xiao-Fei
Wang, Ling-Ling
Chen, Ke-Qiu
Luo, Yi
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