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Boron Carbides Prediction.pdf

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Preview of Boron Carbides Prediction
🔗 Source: rsc.org
📊 Size: 2.08 MB
👤 Author: xinxin tian
⬇️ Downloads: 190

Summary

Researchers predict 2D semiconducting boron carbides, specifically B4C3 monolayers. Key structural details include:
- Three types of B-B bonds with lengths 1.565, 1.575, 1.584, 1.586, 1.587, 1.529, and 1.534 Å.
- Two symmetrically distinct B-C distances of 1.730 and 1.729 Å.
- Optimized atomic geometries, space groups, and cohesive energies of the first 10 low-lying B4C3 monolayers are provided.
- Heterojunction structures, including (B4C3)m(C6)n monolayers, are explored with varying n/m ratios from 1 to 7.
- Phonon spectrum of the (B4C3)3(C6)6 monolayer is analyzed, showing stability.
- π bonding patterns of B4C3, graphene, α-sheet, and BC3 monolayers are compared, highlighting delocalized π bonds.

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Description

Two-dimensional semiconducting boron carbides are predicted.
B4C3 monolayer exhibits unique structural details.
Its properties are analyzed in the study.

Technical Information

  • File Format: PDF
  • File Size: 2.08 MB
  • Pages: 9
  • Language: EN
  • Author: xinxin tian
  • Total Downloads: 190
  • Last Updated: 15 hours ago

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