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Database Construction of Two-Dimensional Charged Building Blocks for Functional-Oriented Material Design.

Jun Deng1, Jinbo Pan1,2,3, Yan-Fang Zhang2

  • 1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.

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|May 5, 2023
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Summary
This summary is machine-generated.

Researchers created a database of 1028 charged 2D building blocks (BBs) and predicted 353 new stable layered materials. These materials exhibit enhanced or emergent properties like superconductivity and magnetism for advanced applications.

Keywords:
charged building block databasedensity functional theoryferromagnetic semiconductorfunctional-oriented materials designsuperconductivitytopological material

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Databases for charge-neutral 2D materials exist, crucial for nanoelectronics.
  • A comprehensive database for charged 2D building blocks (2DBBs) is currently lacking.
  • Many functional solids are built from charged 2D materials.

Purpose of the Study:

  • To identify and compile a database of charged 2D building blocks (2DBBs).
  • To construct and predict novel stable layered materials from these 2DBBs.
  • To explore enhanced or emergent functionalities in the newly predicted materials.

Main Methods:

  • Utilized a topological-scaling algorithm to identify 1028 charged 2DBBs from the Materials Project database.
  • Employed density functional theory (DFT) calculations for high-throughput screening.
  • Constructed layered materials by assembling 2DBBs, considering valence states and lattice mismatch.

Main Results:

  • Identified 1028 charged 2DBBs with diverse functionalities (superconductivity, magnetism, topological properties).
  • Predicted 353 stable layered materials through DFT calculations.
  • Observed inherited, enhanced, and emergent properties in new materials, such as higher superconducting transition temperatures and novel electronic behaviors (e.g., bipolar ferromagnetism, anomalous valley Hall effect, nontrivial band topology).

Conclusions:

  • The developed database significantly expands the design space for functional materials.
  • The predicted layered materials offer potential for both fundamental research and technological applications.
  • This work highlights the utility of charged 2DBBs in discovering materials with tailored electronic and magnetic properties.