中国物理B ›› 2024, Vol. 33 ›› Issue (2): 26101-026101.doi: 10.1088/1674-1056/ad0626

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Databases of 2D material-substrate interfaces and 2D charged building blocks

Jun Deng(邓俊)1, Jinbo Pan(潘金波)1,2,3, and Shixuan Du(杜世萱)1,2,3,†   

  1. 1 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 School of Physics, University of Chinese Academy of Sciences, Beijing 100049, China;
    3 Songshan Lake Materials Laboratory, Dongguan 523808, China
  • 收稿日期:2023-08-20 修回日期:2023-10-05 接受日期:2023-10-24 出版日期:2024-01-16 发布日期:2024-01-16
  • 通讯作者: Shixuan Du E-mail:sxdu@iphy.ac.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61888102, 52272172, and 52102193), the Major Program of the National Natural Science Foundation of China (Grant No. 92163206), the National Key Research and Development Program of China (Grant Nos. 2021YFA1201501 and 2022YFA1204100), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB30000000), and the Fundamental Research Funds for the Central Universities. Computational resources were provided by the National Supercomputing Center in Tianjin.

Databases of 2D material-substrate interfaces and 2D charged building blocks

Jun Deng(邓俊)1, Jinbo Pan(潘金波)1,2,3, and Shixuan Du(杜世萱)1,2,3,†   

  1. 1 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 School of Physics, University of Chinese Academy of Sciences, Beijing 100049, China;
    3 Songshan Lake Materials Laboratory, Dongguan 523808, China
  • Received:2023-08-20 Revised:2023-10-05 Accepted:2023-10-24 Online:2024-01-16 Published:2024-01-16
  • Contact: Shixuan Du E-mail:sxdu@iphy.ac.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61888102, 52272172, and 52102193), the Major Program of the National Natural Science Foundation of China (Grant No. 92163206), the National Key Research and Development Program of China (Grant Nos. 2021YFA1201501 and 2022YFA1204100), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB30000000), and the Fundamental Research Funds for the Central Universities. Computational resources were provided by the National Supercomputing Center in Tianjin.

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摘要： Discovery of materials using "bottom-up" or "top-down" approach is of great interest in materials science. Layered materials consisting of two-dimensional (2D) building blocks provide a good platform to explore new materials in this respect. In van der Waals (vdW) layered materials, these building blocks are charge neutral and can be isolated from their bulk phase (top-down), but usually grow on substrate. In ionic layered materials, they are charged and usually cannot exist independently but can serve as motifs to construct new materials (bottom-up). In this paper, we introduce our recently constructed databases for 2D material-substrate interface (2DMSI), and 2D charged building blocks. For 2DMSI database, we systematically build a workflow to predict appropriate substrates and their geometries at substrates, and construct the 2DMSI database. For the 2D charged building block database, 1208 entries from bulk material database are identified. Information of crystal structure, valence state, source, dimension and so on is provided for each entry with a json format. We also show its application in designing and searching for new functional layered materials. The 2DMSI database, building block database, and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.

关键词: 2D material-substrate interfaces, charged building block database, functional-oriented materials design, layered materials, density functional theory

Abstract: Discovery of materials using "bottom-up" or "top-down" approach is of great interest in materials science. Layered materials consisting of two-dimensional (2D) building blocks provide a good platform to explore new materials in this respect. In van der Waals (vdW) layered materials, these building blocks are charge neutral and can be isolated from their bulk phase (top-down), but usually grow on substrate. In ionic layered materials, they are charged and usually cannot exist independently but can serve as motifs to construct new materials (bottom-up). In this paper, we introduce our recently constructed databases for 2D material-substrate interface (2DMSI), and 2D charged building blocks. For 2DMSI database, we systematically build a workflow to predict appropriate substrates and their geometries at substrates, and construct the 2DMSI database. For the 2D charged building block database, 1208 entries from bulk material database are identified. Information of crystal structure, valence state, source, dimension and so on is provided for each entry with a json format. We also show its application in designing and searching for new functional layered materials. The 2DMSI database, building block database, and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.

Key words: 2D material-substrate interfaces, charged building block database, functional-oriented materials design, layered materials, density functional theory

中图分类号:  (Theory of crystal structure, crystal symmetry; calculations and modeling)

  • 61.50.Ah
61.68.+n (Crystallographic databases) 68.43.Bc (Ab initio calculations of adsorbate structure and reactions) 68.43.Fg (Adsorbate structure (binding sites, geometry))