Materials and Biophysics Group, Department of Applied Physics, S. V. National Institute of Technology, Surat 395007, India.
Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan.
J Hazard Mater. 2021 Mar 5;405:124168. doi: 10.1016/j.jhazmat.2020.124168. Epub 2020 Oct 10.
Based on density functional theory investigation, we exposed the potential application of hexagonal SbC nanosheet as highly sensitive material for nitrogen-containing gases (NCGs) NH, NO and NO molecules. Our rigorous simulations show that NH, NO and NO molecules shows physisorption on the SbC nanosheet via vdW DFT-D3 interactions. The calculations were carried out by considering that the monolayer SbC as the sensor material modulated with its electrical conductivity when its surface adsorbs the gas molecules for their various orientations and positions. It is also found that the magnetic properties are induced in non-magnetic SbC nanosheet by adsorption of NO molecule. The interaction of the SbC nanosheet with the gas molecules is further analysed by the charge density difference (CDD), electrostatic potential (ESP) and Bader charge analysis. Our analysis indicates a strong possibility for the detection of NO and NO gas molecules by the SbC based sensor, due to the associated significant changes in the conductivity and reasonable adsorption energy. Also, in the visible region at T = 300 K, very low recovery times have been found as 431 μs, 785.01 s and 53.8 μs for NH, NO and NO, respectively, which strongly suggest the SbC nanosheets as a better reversible multi-time gas sensor material towards the NCGs adsorption. We also explored the humidity effect on the NCGs based 2D SbC sensor material. The current-voltage (I-V) characteristics also confirmed the suitability of 2D SbC in real-time applications. Overall, present work reveals that the 2D SbC nanosheets as a promising material for semiconductor-based nano sensors for environmentally hazard pollutants like NCG molecules.
基于密度泛函理论的研究，我们揭示了六方 SbC 纳米片作为高度敏感的含氮气体（NCGs）NH、NO 和 NO 分子材料的潜在应用。我们严格的模拟表明，NH、NO 和 NO 分子通过 vdW DFT-D3 相互作用物理吸附在 SbC 纳米片上。在考虑到单层 SbC 作为传感器材料时，通过其表面吸附不同取向和位置的气体分子来调制其电导率，从而进行了计算。还发现，NO 分子的吸附在非磁性 SbC 纳米片中诱导了磁性。通过电荷密度差（CDD）、静电势（ESP）和 Bader 电荷分析进一步分析了 SbC 纳米片与气体分子的相互作用。我们的分析表明，由于与电导率的显著变化和合理的吸附能相关，基于 SbC 的传感器具有检测 NO 和 NO 气体分子的强可能性。此外，在 T = 300 K 的可见区域，NH、NO 和 NO 的恢复时间分别为 431 μs、785.01 s 和 53.8 μs，这表明 SbC 纳米片作为一种更好的可逆多时间 NCGs 吸附气体传感器材料。我们还研究了湿度对二维 SbC 基于 NCGs 的传感器材料的影响。电流-电压（I-V）特性也证实了二维 SbC 在实时应用中的适用性。总体而言，本工作表明二维 SbC 纳米片作为一种有前途的半导体基纳米传感器材料，适用于环境危害污染物，如 NCG 分子。
