ACADSTAFF UGM
| Title | : | Stability study of germanene vacancies: The first-principles calculations |
| Author | : |
DIAN PUTRI HASTUTI (1) Prof. Drs. Pekik Nurwantoro, M.S., Ph.D. (2) Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (3) |
| Date | : | 19 2019 |
| Keyword | : | Formation energy,Fourfold configuration, Germanene ,Vacancies Formation energy,Fourfold configuration, Germanene ,Vacancies |
| Abstract | : | By using the first-principles density functional theory, stability of mono- and divacancies of germanene is studied. We simulate two configurations of monovacancies (Mo 1 , and Mo 2 ) and three configurations of divacancies (Di 1 , Di 2 , and Di 3 ). The calculated formation energies are 2.03, 2.34, 2.54, 3.38, 3.68 eV for Mo 1 , Mo 2 , Di 1 , Di 2 , and Di 3 , respectively. In the case of monovacancies, Mo 1 has no broken-bond stabilizing its geometry and forming a fourfold configuration with tetrahedral symmetry. Meanwhile Mo 2 forms a C 2v symmetry leaving two broken-bonds that make Mo 2 less stable than Mo 1 . As for the divacancies, Di 1 and Di 2 are more stable than Di 3 , originating from the absence of broken-bonds. Meanwhile, Di 1 is the most stable configuration maintaining the sp 2 hybridization. The metastability of Di 2 compared with Di 1 is that there are two fourfold configurations in Di 2 replacing the sp 2 by sp 3 hybridization which requires higher energies. |
| Group of Knowledge | : | Fisika |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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