BO-graphane and BO-diamane
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Acceso en línea: | |
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| _version_ | 1866909640774647808 |
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| author | Ram, Babu Anand, Rohit Nissimagoudar, Arun S. Lee, Geunsik Ruoff, Rodney S |
| author_facet | Ram, Babu Anand, Rohit Nissimagoudar, Arun S. Lee, Geunsik Ruoff, Rodney S |
| contents | The adsorption of boron and oxygen atoms onto mono- and multi-layer graphene leads to the formation of a buckled graphene layer (BO-graphane) and a 2D diamond-like structure (BO-diamane) sandwiched between boron monoxide layers per DFT calculations. BO-graphane has a calculated Young's modulus ($\it{E}$) of 750 GPA and BO-diamane 771 GPa, higher than the calculated $\it{E}$ of -F,-OH, and -H diamanes; this is due to the presence of B-O bonds in the functionalizing layers. Electronic band structure calculations show BO-graphane and BO-diamane are wide band gap semiconductors with an indirect band gap up to a thickness of three layers (3L). Phonon dispersion and $ab-initio$ molecular dynamics (AIMD) simulations confirm dynamic and thermal stability, maintaining structural integrity at 1000 K. The room-temperature lattice thermal conductivity of BO-graphane and BO-diamane is found to be 879 W/m.K and 1260 W/m.K, respectively, surpassing BeO (385 W/m.K), MgO (64 W/m.K), and Al$_2$O$_3$ (36 W/m.K); and F-diamane (377 W/m.K), and comparable to H-diamane (1145-1960 W/m.K), suggesting them as candidates for thermal management in applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_05578 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | BO-graphane and BO-diamane Ram, Babu Anand, Rohit Nissimagoudar, Arun S. Lee, Geunsik Ruoff, Rodney S Materials Science Chemical Physics The adsorption of boron and oxygen atoms onto mono- and multi-layer graphene leads to the formation of a buckled graphene layer (BO-graphane) and a 2D diamond-like structure (BO-diamane) sandwiched between boron monoxide layers per DFT calculations. BO-graphane has a calculated Young's modulus ($\it{E}$) of 750 GPA and BO-diamane 771 GPa, higher than the calculated $\it{E}$ of -F,-OH, and -H diamanes; this is due to the presence of B-O bonds in the functionalizing layers. Electronic band structure calculations show BO-graphane and BO-diamane are wide band gap semiconductors with an indirect band gap up to a thickness of three layers (3L). Phonon dispersion and $ab-initio$ molecular dynamics (AIMD) simulations confirm dynamic and thermal stability, maintaining structural integrity at 1000 K. The room-temperature lattice thermal conductivity of BO-graphane and BO-diamane is found to be 879 W/m.K and 1260 W/m.K, respectively, surpassing BeO (385 W/m.K), MgO (64 W/m.K), and Al$_2$O$_3$ (36 W/m.K); and F-diamane (377 W/m.K), and comparable to H-diamane (1145-1960 W/m.K), suggesting them as candidates for thermal management in applications. |
| title | BO-graphane and BO-diamane |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2506.05578 |