Citation: GE Hong-Yu, WANG Guo. Electronic Properties of Armchair Graphene Nanoribbons with Oxygenterminated Edges: A Density Functional Study[J]. Chinese Journal of Structural Chemistry, ;2015, 34(5): 641-649. doi: 10.14102/j.cnki.0254-5861.2011-0611 shu

Electronic Properties of Armchair Graphene Nanoribbons with Oxygenterminated Edges: A Density Functional Study

GE Hong-Yu ,
WANG Guo ^,

1.
Department of Chemistry, Capital Normal University, Beijing 100048, China

Corresponding author: WANG Guo,
Received Date: 23 December 2014
Available Online: 20 January 2015
Fund Project: This work was supported by the National Natural Science Foundation of China (No.21203127) (No.21203127) the Beijing Higher Education Young Elite Teacher Project (YETP1629) (YETP1629)

Armchair graphene nanoribbons with different proportions of edge oxygen atoms are analyzed in this study using the crystal orbital method, which is based on density functional theory. Although buckled edges are present, all the nanoribbons are energetically favorable. Unlike the adjacent edge oxygen atoms, the isolated edge oxygen atoms cause semiconductor-metal transitions by introducing edge states. For graphene nanoribbons with all oxygen atoms on the edges, band gap and carrier mobility vary with ribbon width. Furthermore, this behavior is different from that of hydrogen-passivated graphene nanoribbons because of different effective widths, which are pictorially presented with crystal orbitals. The carrier mobilities are as 18%~65% magnitude as those of hydrogen-passivated nanoribbons and are of the order of 10³ cm²·V⁻¹·s⁻¹.
- graphene nanoribbon,
- semiconductor-metal transition,
- crystal orbital,
- carrier mobility,
- density functional theory
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