High throughput calculations for a dataset of bilayer materials
Abstract Bilayer materials made of 2D monolayers are emerging as new systems creating diverse opportunities for basic research and applications in optoelectronics, thermoelectrics, and topological science among others. Herein, we present a computational bilayer materials dataset containing 760 struc...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-04-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-023-02146-7 |
| _version_ | 1797841211932803072 |
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| author | Ranjan Kumar Barik Lilia M. Woods |
| author_facet | Ranjan Kumar Barik Lilia M. Woods |
| author_sort | Ranjan Kumar Barik |
| collection | DOAJ |
| description | Abstract Bilayer materials made of 2D monolayers are emerging as new systems creating diverse opportunities for basic research and applications in optoelectronics, thermoelectrics, and topological science among others. Herein, we present a computational bilayer materials dataset containing 760 structures with their structural, electronic, and transport properties. Different stacking patterns of each bilayer have been framed by analyzing their monolayer symmetries. Density functional theory calculations including van der Waals interactions are carried out for each stacking pattern to evaluate the corresponding ground states, which are correctly identified for experimentally synthesized transition metal dichalcogenides, graphene, boron nitride, and silicene. Binding energies and interlayer charge transfer are evaluated to analyze the interlayer coupling strength. Our dataset can be used for materials screening and data-assisted modeling for desired thermoelectric or optoelectronic applications. |
| first_indexed | 2024-04-09T16:27:28Z |
| format | Article |
| id | doaj.art-699f099cff1d491986692874058530cd |
| institution | Directory Open Access Journal |
| issn | 2052-4463 |
| language | English |
| last_indexed | 2024-04-09T16:27:28Z |
| publishDate | 2023-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Data |
| spelling | doaj.art-699f099cff1d491986692874058530cd2023-04-23T11:09:11ZengNature PortfolioScientific Data2052-44632023-04-0110111210.1038/s41597-023-02146-7High throughput calculations for a dataset of bilayer materialsRanjan Kumar Barik0Lilia M. Woods1Department of Physics, University of South FloridaDepartment of Physics, University of South FloridaAbstract Bilayer materials made of 2D monolayers are emerging as new systems creating diverse opportunities for basic research and applications in optoelectronics, thermoelectrics, and topological science among others. Herein, we present a computational bilayer materials dataset containing 760 structures with their structural, electronic, and transport properties. Different stacking patterns of each bilayer have been framed by analyzing their monolayer symmetries. Density functional theory calculations including van der Waals interactions are carried out for each stacking pattern to evaluate the corresponding ground states, which are correctly identified for experimentally synthesized transition metal dichalcogenides, graphene, boron nitride, and silicene. Binding energies and interlayer charge transfer are evaluated to analyze the interlayer coupling strength. Our dataset can be used for materials screening and data-assisted modeling for desired thermoelectric or optoelectronic applications.https://doi.org/10.1038/s41597-023-02146-7 |
| spellingShingle | Ranjan Kumar Barik Lilia M. Woods High throughput calculations for a dataset of bilayer materials Scientific Data |
| title | High throughput calculations for a dataset of bilayer materials |
| title_full | High throughput calculations for a dataset of bilayer materials |
| title_fullStr | High throughput calculations for a dataset of bilayer materials |
| title_full_unstemmed | High throughput calculations for a dataset of bilayer materials |
| title_short | High throughput calculations for a dataset of bilayer materials |
| title_sort | high throughput calculations for a dataset of bilayer materials |
| url | https://doi.org/10.1038/s41597-023-02146-7 |
| work_keys_str_mv | AT ranjankumarbarik highthroughputcalculationsforadatasetofbilayermaterials AT liliamwoods highthroughputcalculationsforadatasetofbilayermaterials |