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arXiv · 2405.06212

Realized Stable BP-N at Ambient Pressure by Phosphorus Doping

Guo Chen·Chengfeng Zhang·Yuanqin Zhu·Bingqing cao·Jie Zhang·Xianlong Wang
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Abstract

Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to ambient conditions. Finding a method to stabilize it at 0 GPa is of great significance for its practical applications. However, unlike cg-N, LP-N, and HLP-N, it is always a metastable phase at high-pressure up to 260 GPa, and decomposes into chains at 23 GPa. Here, based on the first-principles simulations, we find that P atom doping can effectively reduce the synthesis pressure of BP-N and maintain its stability at 0 GPa. Uniform distribution of P atom dopants within the layer helps maintain the structural stability of BP-N layer at 0 GPa, while interlayer electrostatic interaction induced by N-P dipoles enhances its dynamic stability by eliminating interlayer slipping. Furthermore, pressure is conducive to enhancing the stability of BP-N and its doped forms by suppressing N-chain dissociation. For the configuration with 12.5% doping concentration, a gravimetric energy density of 8.07 kJ/g can be realized, which is nearly two times higher than TNT.

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Guo Chen, Chengfeng Zhang, Yuanqin Zhu, Bingqing cao, Jie Zhang, Xianlong Wang. 2024-05-10. Realized Stable BP-N at Ambient Pressure by Phosphorus Doping. https://doi.org/10.1063/5.0239841

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