Predicting and Synthesizing Interface Stabilized 2D Layers Article Swipe
Danielle M. Hamann
,
Sven P. Rudin
,
Tomoya Asaba
,
F. Ronning
,
Dmitri Leo Mesoza Cordova
,
Ping Lu
,
David C. Johnson
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1021/acs.chemmater.1c01064
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1021/acs.chemmater.1c01064
The compound (Pb2MnSe3)0.6VSe2 was predicted to be kinetically stable based on density functional theory (DFT) calculations on an island of Pb2MnSe3 between layers of VSe2. This approach provides a high degree of freedom by not forcing interlayer lattice match, making it ideal to investigate the likelihood of formation of new incommensurate layer misfit structures. The free space around the island is critical, as it allows atoms to diffuse and hence exploring the local energy landscape around the initial configuration. (Pb2MnSe3)0.6VSe2 was synthesized via a near diffusionless reaction from precursors where a repeating sequence of elemental layers matches the local composition and layer sequence of the predicted compound. The VSe2 layer consists of a Se–V–Se trilayer with octahedral coordination of the V atoms. The Pb2MnSe3 layer consists of three rock-salt-like planes, with a MnSe layer between the planes of PbSe. The center MnSe plane stabilizes the puckering of the outer PbSe layers. Electrical properties indicate that (Pb2Mn1Se3)0.6VSe2 undergoes a charge density wave transition at ~100 K and orders ferromagnetically at 35 K. Overall, the combination of theory and experiment enables a faster convergence to new heterostructures than either approach in isolation.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.chemmater.1c01064
- OA Status
- green
- Cited By
- 4
- References
- 52
- Related Works
- 10
- OpenAlex ID
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All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W3175391954Canonical identifier for this work in OpenAlex
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https://doi.org/10.1021/acs.chemmater.1c01064Digital Object Identifier
- Title
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Predicting and Synthesizing Interface Stabilized 2D LayersWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2021Year of publication
- Publication date
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2021-06-23Full publication date if available
- Authors
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Danielle M. Hamann, Sven P. Rudin, Tomoya Asaba, F. Ronning, Dmitri Leo Mesoza Cordova, Ping Lu, David C. JohnsonList of authors in order
- Landing page
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https://doi.org/10.1021/acs.chemmater.1c01064Publisher landing page
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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https://www.osti.gov/biblio/1810374Direct OA link when available
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Density functional theory, Octahedron, Heterojunction, Lattice (music), Materials science, Crystallography, Sequence (biology), Condensed matter physics, Crystal structure, Chemistry, Computational chemistry, Physics, Biochemistry, AcousticsTop concepts (fields/topics) attached by OpenAlex
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4Total citation count in OpenAlex
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2023: 4Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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