当前位置：
X-MOL 学术
›
Adv. Theory Simul.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Simulation of NOx and COx Gas Sensor based on Pristine Armchair Stanene Nanoribbon
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-04-17 , DOI: 10.1002/adts.202200875 Mahboobeh Amiri Fadardi 1 , Tayebeh Movlarooy 1
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-04-17 , DOI: 10.1002/adts.202200875 Mahboobeh Amiri Fadardi 1 , Tayebeh Movlarooy 1
Affiliation
|
In this study, the adsorption of the most common hazardous gases (CO, NO, NO2, and CO2) on the stanene armchair nanoribbon of width 6 (H-ASnNR(6)) is investigated using density functional theory. The most stable adsorption sites, adsorption energies, charge transfer, electronic features, transmission spectra, and current–voltage analysis are explored. All molecules are physisorbed on H-ASnNR(6) through van der Waals interactions, indicating a potential use for this material in recoverable gas sensors, and all gas molecules act as acceptors. Additionally, the highest and the lowest charge transfer is related to the NO and CO2 molecules, respectively. It is revealed that the adsorption of NO and NO2 affects the electronic properties of the H-ASnNR(6), and the system displays conducting behavior, while the influence of CO and CO2 gas molecules on the electrical properties of H-ASnNR(6) is relatively small. The results demonstrate that compared to pristine H-ASnNR(6), the transmission function of the gas plus H-ASnNR(6) system undergoes a significant change, particularly after the adsorption of NO and NO2 molecules. The presence and absence of the molecules are shown by current–voltage (I–V) characteristic results. The results suggest that H-ASnNR(6) has the potential to be used in gas molecule detection applications.
中文翻译：
基于 Pristine Armchair Stanene 纳米带的 NOx 和 COx 气体传感器模拟
在这项研究中，利用密度泛函理论研究了最常见的有害气体（CO、NO、NO 2和CO 2）在宽度为6的斯坦烯扶手椅纳米带（H-ASnNR(6)）上的吸附。探索了最稳定的吸附位点、吸附能、电荷转移、电子特征、透射谱和电流-电压分析。所有分子通过范德华相互作用物理吸附在 H-ASnNR(6) 上，表明该材料在可恢复气体传感器中具有潜在用途，并且所有气体分子都充当受体。此外，最高和最低的电荷转移分别与NO和CO 2分子有关。结果表明，NO和NO 2的吸附影响H-ASnNR(6)的电子性能，体系表现出导电行为，而CO和CO 2气体分子对H-ASnNR(6)电性能的影响相对较小。结果表明，与原始的H-ASnNR(6)相比，气体加H-ASnNR(6)系统的传输函数发生了显着的变化，特别是在吸附NO和NO 2 分子之后。分子的存在和不存在通过电流-电压 ( I – V ) 特性结果来显示。结果表明H-ASnNR(6)具有用于气体分子检测应用的潜力。
更新日期：2023-04-17
中文翻译：
基于 Pristine Armchair Stanene 纳米带的 NOx 和 COx 气体传感器模拟
在这项研究中，利用密度泛函理论研究了最常见的有害气体（CO、NO、NO 2和CO 2）在宽度为6的斯坦烯扶手椅纳米带（H-ASnNR(6)）上的吸附。探索了最稳定的吸附位点、吸附能、电荷转移、电子特征、透射谱和电流-电压分析。所有分子通过范德华相互作用物理吸附在 H-ASnNR(6) 上，表明该材料在可恢复气体传感器中具有潜在用途，并且所有气体分子都充当受体。此外，最高和最低的电荷转移分别与NO和CO 2分子有关。结果表明，NO和NO 2的吸附影响H-ASnNR(6)的电子性能，体系表现出导电行为，而CO和CO 2气体分子对H-ASnNR(6)电性能的影响相对较小。结果表明，与原始的H-ASnNR(6)相比，气体加H-ASnNR(6)系统的传输函数发生了显着的变化，特别是在吸附NO和NO 2 分子之后。分子的存在和不存在通过电流-电压 ( I – V ) 特性结果来显示。结果表明H-ASnNR(6)具有用于气体分子检测应用的潜力。
京公网安备 11010802027423号