[21a-311-1~14] 17.2 Graphene

[21a-311-7] Electronic structure control of graphene with pyridinic edges by hydrogenation

〇(M2)Airi Yasuma¹, Mina Maruyama¹, Susumu Okada¹ (1.Univ. Tsukuba)

Keywords:graphene, edge state

Using the density functional theory, we studied the electronic structure of graphene ribbon with pyridinic armchair edges. Our calculations demonstrated that the electronic structure of the graphene ribbons with pyridinic armchair edges is qualitatively the same as that of the pristine armchair graphene ribbons. In contrast, hydrogenation of N edges causes substantial electronic structure modulation, leading to the half-filled flat dispersion band at the Fermi level. Thus, the hydrogenation of graphene with pyridinic edges may enhance their chemical reactivity.