[17p-M_178-1~15] 17.3 層状物質

17:15 〜 17:30英語発表

[17p-M_178-13] Band engineering of hexagonal boron nitride by atomic vacancy networks

〇Fakiha Gulzar¹, Yanlin Gao¹, Mina Maruyama¹, Susumu Okada¹ (1.Univ. of Tsukuba)

キーワード：

hexagonal boron nitride、vacancy network、electronic structure

Geometric and electronic structures of monatomic vacancy networks in hexagonal boron nitride (hBN) are investigated using density functional theory with generalized gradient approximation. Our calculation demonstrated that the hexagonally arranged N vacancies in hBN give rise to a half-filled Dirac band within a band width of 0.45eV in the fundamental band gap. In contrast, hexagonally arranged B vacancies result in two pairs of Dirac bands in the vicinity of the valence band edges. Moreover, N vacancies arranged in Kagome topology result in a partially-filled Kagome band as the deep impurity states.