Stability and electronic structures of native defects in single-layer MoS2
DC Field | Value | Language |
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dc.contributor.author | Noh, Ji-Young | - |
dc.contributor.author | Kim, Hanchul | - |
dc.contributor.author | Kim, Yong-Sung | - |
dc.date.available | 2021-02-22T11:48:35Z | - |
dc.date.issued | 2014-05 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.issn | 1550-235X | - |
dc.identifier.uri | https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/10888 | - |
dc.description.abstract | The atomic and electronic structures and stability of native defects in a single-layer MoS2 are investigated, based on density-functional theory calculations. Native defects such as a S vacancy (V-S), a S interstitial (S-i), a Mo vacancy (V-Mo), and a Mo interstitial (Mo-i) are considered. The S-i is found to have S-adatom configuration on top of a host S atom, and the Mo-i has Mo-Mo-i split interstitial configuration along the c direction. The formation energies of the native defects in neutral and charged states are calculated. For the charged states, the artificial electrostatic interactions between image charges in supercells are eliminated by a supercell size scaling scheme and a correction scheme that uses a Gaussian model charge. It is found that the V-S has a low formation energy of 1.3-1.5 eV in the Mo-rich limit condition, and the S-i has 1.0 eV in the S-rich limit condition. The V-S is found to be a deep single acceptor with the (0/-) transition level at 1.7 eV above the valence-band maximum (VBM). The S-i is found to be an electrically neutral defect. The Mo-related native defects of V-Mo and Mo-i are found to be high in formation energy above 4 eV. The V-Mo is a deep single acceptor and the Mo-i is a deep single donor, of which the (0/-) acceptor and (+/0) donor transition levels are found at 1.1 and 0.3 eV above the VBM, respectively. | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.title | Stability and electronic structures of native defects in single-layer MoS2 | - |
dc.type | Article | - |
dc.publisher.location | 미국 | - |
dc.identifier.doi | 10.1103/PhysRevB.89.205417 | - |
dc.identifier.scopusid | 2-s2.0-84901453714 | - |
dc.identifier.wosid | 000339629600007 | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.89, no.20 | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 89 | - |
dc.citation.number | 20 | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | sci | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.subject.keywordPlus | MONOLAYER MOLYBDENUM-DISULFIDE | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | VALLEY POLARIZATION | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | CRYSTALS | - |
dc.subject.keywordPlus | EXCITONS | - |
dc.identifier.url | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.205417 | - |
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