ACADSTAFF UGM
| Title | : | First-principles calculations of multivacancies in germanium |
| Author | : |
Sholihun, S.Si., M.Sc., Ph.D.Sc. (1) |
| Date | : | 2016 |
| Keyword | : | multivacancies in germanium multivacancies in germanium |
| Abstract | : | We carry out density-functional-theory calculations to study the stability of germanium multivacancies. We use supercells containing 216 atomic sites and simulate two con?gurations called the “part of hexagonal ring” (PHR) and fourfold con?gurations of the tri-, tetra-, and penta-vacancies. We ?nd that the fourfold con?gurations of the tetra- and penta-vacancies are the most stable and these con?gurations are also the most stable in the case of silicon. However, we ?nd that the PHR and fourfold con?gurations have close energies in the case of germanium trivacancy. These results are in contrast with those of the silicon trivacancy; the fourfold con?guration has substantially lower energy than the PHR con?guration. This di?erence between germanium and silicon is expected to originate from the fact that the four bonds in the fourfold con?gurations in germanium trivacancy are weaker than those in the silicon one. By calculating dissociation energies, we ?nd that the silicon tetravacancy is not easy to dissociate whereas the germanium tetravacancy is not so stable compared with the silicon one. |
| Group of Knowledge | : | Fisika |
| Original Language | : | |
| Level | : | Internasional |
| Status | : |
Published
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