ACADSTAFF UGM
| Title | : | Magic vacancy-numbers in h-BN multivacancies: The first-principles study |
| Author | : |
Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (1) WARDAH AMALIA (2) DIAN PUTRI HASTUTI (3) Prof. Drs. Pekik Nurwantoro, M.S., Ph.D. (4) Dr.Sc. Ari Dwi Nugraheni, S.Si., M.Si. (5) Romy Hanang Setya Budhi, S.Si., M,Sc., Ph.D. (6) |
| Date | : | 8 2019 |
| Keyword | : | h-BN multivacancies ,Magic number,Dissociation energy h-BN multivacancies ,Magic number,Dissociation energy |
| Abstract | : | 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 B–N pairing vacancies. For PHR vacancies (V1–V5), we find that B-rich vacancies are more preferable than N-rich ones, and it is also found that B–N pairing divacancies are more stable than two boron or two nitrogen divacancies. As for B–N pairing multivacancies, based on our calculated dissociation energies, we find that V6 and V10 are stable among V2–V12, and we predict that V14 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). |
| Group of Knowledge | : | Fisika |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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