Mechanism of Pressure and Carbon Content Regulating Physical Properties of BC<i><sub>x</sub></i>O Compounds

LIU Chao; YING Pan

doi:10.11858/gywlxb.20210792

Volume 35 Issue 6

Nov 2021

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Chinese Journal of High Pressure Physics > 2021 > 35(6): 061101.

LIU Chao, YING Pan. Mechanism of Pressure and Carbon Content Regulating Physical Properties of BCxO Compounds[J]. Chinese Journal of High Pressure Physics, 2021, 35(6): 061101. doi: 10.11858/gywlxb.20210792

Citation:

LIU Chao, YING Pan. Mechanism of Pressure and Carbon Content Regulating Physical Properties of BC_xO Compounds[J]. Chinese Journal of High Pressure Physics, 2021, 35(6): 061101. doi: 10.11858/gywlxb.20210792

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Mechanism of Pressure and Carbon Content Regulating Physical Properties of BC_xO Compounds

doi: 10.11858/gywlxb.20210792

LIU Chao^{1, 2
,},
YING Pan^{3,*
,
,}

1.
Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi, China
2.
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, Hebei, China
3.
Hebei Key Laboratory of Microstructural Material Physics, School of Science, Yanshan University, Qinhuangdao 066004, Hebei, China

Received Date: 12 May 2021
Rev Recd Date: 26 May 2021

Abstract

Abstract

A novel B-C-O compound, B₄C₆O₄, was predicted by combining the candidate structure generated by the particle swarm optimization algorithm and first-principles stability analysis. B₄C₆O₄ has a direct bandgap semiconductivity characteristic with a bandgap width of about 2.25 eV. B₄C₆O₄, B₂CO₂ and B₄CO₄ have similar structures and belong to the BC_xO series. It was found that the decrease of carbon content led to the increase of the band gap of the system, and the molecular formula volume decreased synchronically with the decrease of carbon content, and the high pressure of 100 GPa compressed the volume of the three as high as 20%. The band gaps of B₂CO₂ and B₄C₆O₄ continue to decrease due to the effect of high pressure, while the band gap of B₄CO₄ rise first and then fall. The stress-strain simulation results showed that the three BC_xO compounds (x = 3/2, 1/2, 1/4) all have high ultimate tensile stress, and the strain would affect the band gaps of the three BC_xO compounds. The mechanical properties of three BC_xO compounds showed that they all had high modulus of elasticity and hardness. The highest phonon vibration frequencies of BC_xO under chamber pressure are higher than 30 THz, and the relationship is B₄CO₄ > B₂CO₂ > B₄C₆O₄. The effect of high pressure will cause the continuous enhancement of the bond energy of the system.
- high pressure,
- carbon content,
- stability,
- mechanical properties,
- electrical properties

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References(44)

References

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