Hydrogen gas sensing performance of a carbon-doped boron nitride nanoribbon at elevated temperatures

In this study, computational simulations were used to investigate the performance of a carbon-doped boron nitride nanoribbon (BC2NNR) for hydrogen (H-2) gas sensing at elevated temperatures. The adsorption energy and charge transfer were calculated when H-2 was simultaneously attached to carbon, boron, and both boron and nitrogen atoms. The sensing ability was further analyzed considering the variations in current-voltage (I-V) characteristics. The simulation results indicated that the energy bandgap of H-2 on carbon, boron, and both boron and nitrogen exhibited a marginal effect during temperature variations. However, significant differences were observed in terms of adsorption energy at a temperature of 500 K, wherein the adsorption energy was increased by 99.62% of that observed at 298 K. Additionally, the evaluation of charge transfer indicated that the strongest binding site was achieved at high adsorption energies with high charge transfers. Analysis of the I-V characteristics verified that the currents were considerably affected, particularly when a certain concentration of H-2 molecules was added at the highest sensitivity of 15.02% with a bias voltage of 3 V. The sensitivity at 298 K was lower than those observed at 500 and 1000 K. The study findings can form the basis for further experimental investigations on BC2NNR as a hydrogen sensor.