Fig 1.
Optimized structure of the pristine A-BC2NNR with n = 12.
Fig 2.
Optimized structures of 12-BC2NNR with different positions of H2 gas molecules at carbon atom.
Fig 3.
Optimized structures of 12-BC2NNR with different positions of H2 gas molecules at boron atom.
Fig 4.
Optimized structures of 12-BC2NNR with different positions of H2 gas molecules at both boron and nitrogen atoms.
Fig 5.
Optimized structures of 12-BC2NNR with multiple H2 gas molecules in different positions at carbon atom.
Fig 6.
Optimized structures of 12-BC2NNR with multiple H2 gas molecules in different positions at boron atom.
Fig 7.
Optimized structures of 12-BC2NNR with multiple H2 gas molecules in different positions at carbon and nitrogen atoms.
Fig 8.
Energy band structures of 12-BC2NNR with different positions of H2 gas molecules at carbon atom for T = 298 K.
Fig 9.
Energy band structures of 12-BC2NNR with different positions of H2 gas molecules at boron atom for T = 298 K.
Fig 10.
Energy band structures of 12-BC2NNR with different positions of H2 gas molecules at both boron and nitrogen atoms for T = 298 K.
Table 1.
Comparison of energy band gap on the 12-BC2NNR surface at three different temperatures.
Fig 11.
Comparison of the adsorption energy for 12-BC2NNR at three different temperatures.
Fig 12.
Comparison of the charge transfer for 12-BC2NNR at three different temperatures.
Table 2.
The adsorption energies and charge transfer from H2 gas molecule to different materials.
Table 3.
Comparison of sensitivity for 12-BC2NNR at three different temperatures.
Fig 13.
BC2N-based sensor connected with two electrodes for detecting H2 gas molecules at the position of carbon.
Fig 14.
Current–voltage (I–V) characteristics before and after the adsorption of H2 gas molecules on BC2N at a temperature of 298 K.
Fig 15.
Current–voltage (I–V) characteristics before and after the adsorption of H2 gas molecules on BC2N at a temperature of 500 K.
Fig 16.
Current–voltage (I–V) characteristics before and after the adsorption of H2 gas molecules on BC2N at a temperature of 1000 K.