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

邓俊 ¹潘金波 ²杜世萱²

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作者信息

1. Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China
2. Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;School of Physics,University of Chinese Academy of Sciences,Beijing 100049,China;Songshan Lake Materials Laboratory,Dongguan 523808,China
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Abstract

Discovery of materials using"bottom-up"or"top-down"approach is of great interest in materials science.Lay-ered 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 usu-ally cannot exist independently but can serve as motifs to construct new materials(bottom-up).In this paper,we intro-duce 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 sub-strates,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 materi-als.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

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基金项目

National Natural Science Foundation of China(61888102)

National Natural Science Foundation of China(52272172)

National Natural Science Foundation of China(52102193)

Major Program of the National Natural science Foundation of China(92163206)

National Key Research and Development Program of China(2021YFA1201501)

National Key Research and Development Program of China(2022YFA1204100)

Strategic Priority Research Program of the Chinese Academy of sciences(XDB30000000)

Fundamental Research Funds for the Central Universities()

National Supercomputing Center in Tianjin()

出版年

2024

中国物理B(英文版)

中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI

影响因子：0.995

ISSN：1674-1056

参考文献量20

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