The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.
Stability and electronic structures of native defects in single-layerMoS2
Open accessAbstract
The atomic and electronic structures and stability of native defects in a single-layer ${\mathrm{MoS}}_{2}$ are investigated, based on density-functional theory calculations. Native defects such as a S vacancy (${V}_{\mathrm{S}}$), a S interstitial (${\mathrm{S}}_{i}$), a Mo vacancy (${V}_{\mathrm{Mo}}$), and a Mo interstitial (${\mathrm{Mo}}_{i}$) are considered. The ${\mathrm{S}}_{i}$ is found to have S-adatom configuration on top of a host S atom, and the ${\mathrm{Mo}}_{i}$ has Mo-${\mathrm{Mo}}_{i}$ 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 ${V}_{\mathrm{S}}$ has a low formation energy of 1.3--1.5 eV in the Mo-rich limit condition, and the ${\mathrm{S}}_{i}$ has 1.0 eV in the S-rich limit condition. The ${V}_{\mathrm{S}}$ is found to be a deep single acceptor with the (0/$\ensuremath{-}$) transition level at 1.7 eV above the valence-band maximum (VBM). The ${\mathrm{S}}_{i}$ is found to be an electrically neutral defect. The Mo-related native defects of ${V}_{\mathrm{Mo}}$ and ${\mathrm{Mo}}_{i}$ are found to be high in formation energy above 4 eV. The ${V}_{\mathrm{Mo}}$ is a deep single acceptor and the ${\mathrm{Mo}}_{i}$ is a deep single donor, of which the (0/$\ensuremath{-}$) acceptor and (+/0) donor transition levels are found at 1.1 and 0.3 eV above the VBM, respectively.
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Self-citationDefect engineering of two-dimensional transition metal dichalcogenides
Lin, Z., Carvalho, B. R., Kahn, E., Lv, R., Rao, R., Terrones, H., Pimenta, M. A., & Terrones, M. (2016) · 2D Materials · doi:10.1088/2053-1583/3/2/022002 · Cited by 1,038
Ultrafast Dynamics of Defect-Assisted Electron–Hole Recombination in Monolayer MoS2
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The role of chalcogen vacancies for atomic defect emission in MoS2
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Metadata
- Authors
- Noh, J.-Y., Kim, H., & Kim, Y.-S.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2014-05-19
- Volume
- 89
- Issue
- 20
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1605152380
- Cited by
- 338
- References
- 41
- FWCI
- 10.87
- Type
- journal article
- Language
- en
- Open access
- green
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