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

[21a-311-2] Energetics of borders between graphene and h-BN

〇Hisaki Sawahata¹, Ayaka Yamanaka², Mina Maruyama¹, Susumu Okada¹ (1.Univ. of Tsukuba, 2.RIST)

Keywords:graphene, h-BN, in-plane heterostructure

In this work, we calculated the energetics and growing processes of the border between graphene and h-BN, using a density functional theory. Our calculations demonstrate that the most energetically stable structure of the border is consist of the border with 8(B) degrees, which is chiral border with BC heterobonds. This is because competition between the bond formation energy and the polarization energy. In addition, our calculations reveal the formation processes of the border. According to our results, only the zigzag border with BC bonds is growing in hydrogen rich condition, and zigzag border is preferred rather than armchair border in ultra-high vacuum.