Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure Article Swipe
Hang Xiao
,
Xiaoyang Shi
,
Feng Hao
,
Xiangbiao Liao
,
Yayun Zhang
,
Xi Chen
·
YOU?
·
· 2017
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.1703.00605
YOU?
·
· 2017
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.1703.00605
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P2S3 corresponds to the global minimum in the Born-Oppenheimer surface of the phosphorus sulfide monolayers with 2:3 stoichiometries. It is a wide band gap (4.55 eV) semiconductor with P-S σ bonds. The electronic properties of P2S3 structure can be modulated by stacking into multilayer P2S3 structures, forming P2S3 nanoribbons or rolling into P2S3 nanotubes, expanding its potential applications for the emerging field of 2D electronics.
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Metadata
- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/1703.00605
- https://arxiv.org/pdf/1703.00605
- OA Status
- green
- Cited By
- 1
- References
- 31
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2591672386
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W2591672386Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.48550/arxiv.1703.00605Digital Object Identifier
- Title
-
Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum StructureWork title
- Type
-
preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
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2017Year of publication
- Publication date
-
2017-03-02Full publication date if available
- Authors
-
Hang Xiao, Xiaoyang Shi, Feng Hao, Xiangbiao Liao, Yayun Zhang, Xi ChenList of authors in order
- Landing page
-
https://arxiv.org/abs/1703.00605Publisher landing page
- PDF URL
-
https://arxiv.org/pdf/1703.00605Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
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https://arxiv.org/pdf/1703.00605Direct OA link when available
- Concepts
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Monolayer, Materials science, Phonon, Stacking, Ab initio, Chemical physics, Molecular dynamics, Crystallography, Semiconductor, Band gap, Condensed matter physics, Nanotechnology, Computational chemistry, Chemistry, Optoelectronics, Physics, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
1Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 1Per-year citation counts (last 5 years)
- References (count)
-
31Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.minimum | 47 |
| abstract_inverted_index.propose | 9 |
| abstract_inverted_index.rolling | 92 |
| abstract_inverted_index.search, | 7 |
| abstract_inverted_index.sulfide | 55 |
| abstract_inverted_index.surface | 51 |
| abstract_inverted_index.computed | 28 |
| abstract_inverted_index.crystal, | 16 |
| abstract_inverted_index.dynamics | 35 |
| abstract_inverted_index.emerging | 102 |
| abstract_inverted_index.spectrum | 30 |
| abstract_inverted_index.stacking | 83 |
| abstract_inverted_index.algorithm | 4 |
| abstract_inverted_index.confirmed | 25 |
| abstract_inverted_index.expanding | 96 |
| abstract_inverted_index.extensive | 2 |
| abstract_inverted_index.modulated | 81 |
| abstract_inverted_index.molecular | 34 |
| abstract_inverted_index.potential | 98 |
| abstract_inverted_index.structure | 78 |
| abstract_inverted_index.thermally | 20 |
| abstract_inverted_index.chemically | 22 |
| abstract_inverted_index.electronic | 74 |
| abstract_inverted_index.monolayers | 56 |
| abstract_inverted_index.multilayer | 85 |
| abstract_inverted_index.nanotubes, | 95 |
| abstract_inverted_index.phosphorus | 54 |
| abstract_inverted_index.properties | 75 |
| abstract_inverted_index.structural | 6 |
| abstract_inverted_index.trisulfide | 13 |
| abstract_inverted_index.corresponds | 43 |
| abstract_inverted_index.crystalline | 39 |
| abstract_inverted_index.nanoribbons | 90 |
| abstract_inverted_index.structures, | 87 |
| abstract_inverted_index.applications | 99 |
| abstract_inverted_index.diphosphorus | 12 |
| abstract_inverted_index.dynamically, | 19 |
| abstract_inverted_index.electronics. | 106 |
| abstract_inverted_index.evolutionary | 3 |
| abstract_inverted_index.simulations. | 36 |
| abstract_inverted_index.semiconductor | 68 |
| abstract_inverted_index.Born-Oppenheimer | 50 |
| abstract_inverted_index.stoichiometries. | 59 |
| cited_by_percentile_year | |
| countries_distinct_count | 0 |
| institutions_distinct_count | 6 |
| citation_normalized_percentile |