Realized Stable BP-N at Ambient Pressure by Phosphorus Doping
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866909445074714624 |
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| author | Chen, Guo Zhang, Chengfeng Zhu, Yuanqin cao, Bingqing Zhang, Jie Wang, Xianlong |
| author_facet | Chen, Guo Zhang, Chengfeng Zhu, Yuanqin cao, Bingqing Zhang, Jie Wang, Xianlong |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_06212 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Realized Stable BP-N at Ambient Pressure by Phosphorus Doping Chen, Guo Zhang, Chengfeng Zhu, Yuanqin cao, Bingqing Zhang, Jie Wang, Xianlong Materials Science Chemical Physics 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. |
| title | Realized Stable BP-N at Ambient Pressure by Phosphorus Doping |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2405.06212 |