Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitions Article Swipe
Jeonghwan Ahn
,
Iuegyun Hong
,
Gwangyoung Lee
,
Hyeondeok Shin
,
Anouar Benali
,
Yongkyung Kwon
,
Jaron T. Krogel
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1038/s41699-025-00544-6
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1038/s41699-025-00544-6
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examine the structural stability and interlayer binding properties of PtSe 2 . Our DMC study reveals that AA and AB-r bilayer stacking modes are nearly degenerate, highlighting the significant role of interlayer hybridization in offsetting the energy cost due to larger interlayer separations in the AB-r mode. Additionally, our DMC-benchmarked DFT calculations with the r 2 SCAN+rVV10 functional uncover pronounced stacking polymorphism in few-layer PtSe 2 , driven by degenerate AA and AB-r interfaces, which leads to substantial band gap variations across different stacking configurations. This polymorphism, along with selenium vacancies, influences a layer-dependent metal-insulator transition observed in few-layer PtSe 2 . Our findings emphasize the importance of both van der Waals interactions and interlayer hybridization in determining the phase stability and electronic properties of PtSe 2 , advancing our understanding of its fundamental properties and refining theoretical models for practical applications in nanoelectronic devices.
Related Topics
Concepts
Stacking
Polymorphism (computer science)
Materials science
Condensed matter physics
Crystallography
Genetics
Chemistry
Biology
Physics
Nuclear magnetic resonance
Genotype
Gene
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1038/s41699-025-00544-6
- https://www.nature.com/articles/s41699-025-00544-6.pdf
- OA Status
- gold
- Cited By
- 3
- References
- 62
- Related Works
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- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4409964845Canonical identifier for this work in OpenAlex
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https://doi.org/10.1038/s41699-025-00544-6Digital Object Identifier
- Title
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Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitionsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-04-30Full publication date if available
- Authors
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Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee, Hyeondeok Shin, Anouar Benali, Yongkyung Kwon, Jaron T. KrogelList of authors in order
- Landing page
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https://doi.org/10.1038/s41699-025-00544-6Publisher landing page
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https://www.nature.com/articles/s41699-025-00544-6.pdfDirect link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://www.nature.com/articles/s41699-025-00544-6.pdfDirect OA link when available
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Stacking, Polymorphism (computer science), Materials science, Condensed matter physics, Crystallography, Genetics, Chemistry, Biology, Physics, Nuclear magnetic resonance, Genotype, GeneTop concepts (fields/topics) attached by OpenAlex
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3Total citation count in OpenAlex
- Citations by year (recent)
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2025: 3Per-year citation counts (last 5 years)
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62Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.Using | 1 |
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| abstract_inverted_index.Abstract | 0 |
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| abstract_inverted_index.findings | 116 |
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| abstract_inverted_index.selenium | 102 |
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| abstract_inverted_index.few-layer | 76, 111 |
| abstract_inverted_index.practical | 153 |
| abstract_inverted_index.stability | 16, 133 |
| abstract_inverted_index.SCAN+rVV10 | 69 |
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| abstract_inverted_index.electronic | 135 |
| abstract_inverted_index.functional | 8, 70 |
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| abstract_inverted_index.interlayer | 18, 44, 54, 127 |
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| abstract_inverted_index.vacancies, | 103 |
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| abstract_inverted_index.degenerate, | 38 |
| abstract_inverted_index.determining | 130 |
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| abstract_inverted_index.calculations, | 11 |
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| abstract_inverted_index.polymorphism, | 99 |
| abstract_inverted_index.understanding | 143 |
| abstract_inverted_index.nanoelectronic | 156 |
| abstract_inverted_index.DMC-benchmarked | 62 |
| abstract_inverted_index.configurations. | 97 |
| abstract_inverted_index.layer-dependent | 106 |
| abstract_inverted_index.metal-insulator | 107 |
| cited_by_percentile_year.max | 97 |
| cited_by_percentile_year.min | 96 |
| countries_distinct_count | 0 |
| institutions_distinct_count | 7 |
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| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |