First-Principles Predictions and Synthesis of B50 C2 by Chemical Vapor Deposition

Scientific Reports
Paul A BakerYogesh K Vohra

Abstract

Density functional theory predictions have been combined with the microwave-plasma chemical vapor deposition technique to explore metastable synthesis of boron-rich boron-carbide materials. A thin film synthesis of high-hardness (up to 37 GPa) B50C2 via chemical vapor deposition was achieved. Characterization of the experimental crystal structure matches well with a new theoretical model structure, with carbon atoms inserted into the boron icosahedra and 2b sites in a α-tetragonal B52 base structure. Previously reported metallic B50C2 structures with carbons inserted only into the 2b or 4c sites are found to be dynamically unstable. The newly predicted structure is insulating and dynamically stable, with a computed hardness value and electrical properties in excellent agreement with the experiment. The present study thus validates the density functional theory calculations of stable crystal structures in boron-rich boron-carbide system and provides a pathway for large-area synthesis of novel materials by the chemical vapor deposition method.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jul 15, 1990·Physical Review. B, Condensed Matter·D M BylanderS Lee
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Aug 6, 2013·Scientific Reports·Vladimir L Solozhenko, Oleksandr O Kurakevych
Sep 29, 2011·Science and Technology of Advanced Materials·Evgeny A Ekimov, Igor P Zibrov

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Citations

Aug 23, 2020·Materials·Kallol ChakrabartyShane A Catledge
Apr 4, 2021·Materials·Gopi SamudralaShane A Catledge

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Methods Mentioned

BETA
chemical vapor deposition
X-ray
x-ray diffraction

Software Mentioned

PHONOPY
Panalytical
VESTA
Vienna ab initio simulation package
VASP

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