BO-graphane and BO-diamane

2025/06/05 by Babu Ram, Rohit Anand, Ram, Babu +7
Materials Science · #Boron and Carbon Nanomaterials Research #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Thermal properties of materials

paper · pdf · doi:10.48550/arxiv.2506.05578

openalex publication_date 2025/06/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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 (\itE) of 750 GPA and BO-diamane 771 GPa, higher than the calculated \itE 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 Al₂O₃ (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.

Citations

• Measurement of lateral and interfacial thermal conductivity of single- and bi-layer MoS2 and MoSe2 using refined optothermal Raman technique
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• The electronic properties of graphene
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• Special points for Brillouin-zone integrations

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• Computational study of the diamane molecule and its boron nitride analogue
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