Cubic BeB$_2$: A metastable $p$-type conductive material from first principles
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866911300995514368 |
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| author | Zhang, Xiao Mishra, Shashi Margine, Elena R. Kioupakis, Emmanouil |
| author_facet | Zhang, Xiao Mishra, Shashi Margine, Elena R. Kioupakis, Emmanouil |
| contents | Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of Be. Cubic BeB$_2$ is a particularly interesting phase, where Be donates electrons to stabilize a diamond-like boron network under high pressure. In this work, we employ \textit{ab initio} methods to conduct a detailed investigation of cubic BeB$_2$ and its functional properties. We show that this metastable phase is dynamically stable under ambient conditions, and its lattice match to existing substrate materials suggests possible epitaxial stabilization via thin-film growth routes. Through a comprehensive characterization of its electronic, transport, and superconductivity properties, we demonstrate that cubic BeB$_2$ exhibits high hole concentrations and high hole mobility, making it a potential candidate for efficient $p$-type transport. In addition, cubic BeB$_2$ is found to exhibit low-temperature superconductivity at degenerate doping levels, similar to several other doped covalent semiconductors such as diamond, Si, and SiC. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_00769 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Cubic BeB$_2$: A metastable $p$-type conductive material from first principles Zhang, Xiao Mishra, Shashi Margine, Elena R. Kioupakis, Emmanouil Materials Science Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of Be. Cubic BeB$_2$ is a particularly interesting phase, where Be donates electrons to stabilize a diamond-like boron network under high pressure. In this work, we employ \textit{ab initio} methods to conduct a detailed investigation of cubic BeB$_2$ and its functional properties. We show that this metastable phase is dynamically stable under ambient conditions, and its lattice match to existing substrate materials suggests possible epitaxial stabilization via thin-film growth routes. Through a comprehensive characterization of its electronic, transport, and superconductivity properties, we demonstrate that cubic BeB$_2$ exhibits high hole concentrations and high hole mobility, making it a potential candidate for efficient $p$-type transport. In addition, cubic BeB$_2$ is found to exhibit low-temperature superconductivity at degenerate doping levels, similar to several other doped covalent semiconductors such as diamond, Si, and SiC. |
| title | Cubic BeB$_2$: A metastable $p$-type conductive material from first principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.00769 |