グラフェン端からの電界電子放出現象の端形状と官能基種依存性

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I studied electronic properties of graphene edges under an external electric field to provide the microscopic mechanisms on the field emission (FE) properties from graphene edge in terms of the edge shape and functionalization, using the DFT combined with effective screening medium method. My calculations clarified that the FE properties of graphene are sensitive to the edge shapes and functionalization. As for the edge shape, the armchair edge shows the largest emission current among all edge shapes. As for the edge functionalization, the graphene edges functionalized by H, OH, and COOH cause relatively large emission current for a wide range of the electric field due to the decrease in the electrostatic potential barriers caused by the dipoles at the edge.