講演情報
[17p-M_178-14]Energetics of hBN nanoflakes: A theoretical study on nucleation process of bilayer hBN
〇Nadia Sultana1, Yanlin Gao1, Mina Maruyama1, Susumu Okada1 (1.Univ. of Tsukuba)
キーワード：
Hexagonal boron nitride、Formation energy、Bilayer formation
In this work, we aim to clarify the nucleation and growth processes of hexagonal boron nitride bilayer by investigating the energetics of hBN nanoflakes on an hBN sheet using density functional theory combined with the effective screening medium method. Our calculation demonstrated that the formation energy of triangular hBN flakes depends on the chemical potential of the B atom. Furthermore, the flakes on the hBN sheet can take various metastable orientations that depend on the flake sizes and edge terminations. By analyzing the energetics of the flakes on hBN, we found the possible nucleation and growth processes toward the hBN bilayer with AB stacking arrangement.