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

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

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

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