School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia, Skudai, Johor, Malaysia.
PLoS One. 2023 Mar 10;18(3):e0282370. doi: 10.1371/journal.pone.0282370. eCollection 2023.
In this study, computational simulations were used to investigate the performance of a carbon-doped boron nitride nanoribbon (BC2NNR) for hydrogen (H2) gas sensing at elevated temperatures. The adsorption energy and charge transfer were calculated when H2 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 H2 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 H2 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.
在这项研究中，使用计算模拟来研究掺碳氮化硼纳米带（BC2NNR）在高温下对氢气（H2）气体传感的性能。当 H2 同时与碳、硼和硼与氮原子结合时，计算了吸附能和电荷转移。考虑到电流-电压（I-V）特性的变化，进一步分析了传感能力。模拟结果表明，在温度变化过程中，H2 在碳、硼和硼与氮上的能带隙表现出微小的影响。然而，在 500 K 的温度下，吸附能的差异显著，其中吸附能增加了 99.62%，与 298 K 时相比。此外，电荷转移的评估表明，在高吸附能和高电荷转移的情况下，达到了最强的结合位点。对 I-V 特性的分析验证了电流受到了很大的影响，特别是在 3 V 的偏置电压下，当最高灵敏度为 15.02%时，添加了一定浓度的 H2 分子。在 298 K 时的灵敏度低于在 500 和 1000 K 时的灵敏度。研究结果可以为进一步研究 BC2NNR 作为氢气传感器提供基础。
