BO-graphane and BO-diamane

TL;DR

This study introduces BO-graphane and BO-diamane, two novel 2D materials derived from graphene functionalized with boron and oxygen, exhibiting exceptional mechanical, electronic, and thermal properties suitable for advanced applications.

Contribution

The paper reports the first theoretical prediction and characterization of BO-graphane and BO-diamane, highlighting their stability, electronic structure, and superior thermal conductivity.

Findings

BO-graphane has a Young's modulus of 750 GPa.

BO-diamane has a Young's modulus of 771 GPa.

Thermal conductivities are 879 W/m.K for BO-graphane and 1260 W/m.K for BO-diamane.

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 ($\it{E}$) 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.