Magic vacancy-numbers in h-BN multivacancies: The first-principles study

The stability of multivacancies in monolayer h-BN is studied by using Density Functional Theory (DFT). We investigate some configurations of the part-of-hexagonal ring (PHR) and BN pairing vacancies. For PHR vacancies (V<inf>1</inf>V<inf>5</inf>), we find that B-rich vacancies are more preferable than N-rich ones, and it is also found that BN pairing divacancies are more stable than two boron or two nitrogen divacancies. As for BN pairing multivacancies, based on our calculated dissociation energies, we find that V<inf>6</inf> and V<inf>10</inf> are stable among V<inf>2</inf>V<inf>12</inf>, and we predict that V<inf>14</inf> is the next stable configuration. Therefore, we propose that the magic numbers in h-BN multivacancies are 4m + 2 (m = 1, 2, 3), which agree the results of the dangling bond counting model (DBCM). © 2019 Elsevier Ltd