He Tao, Liu Hongcheng, Zhang Jing, Yang Yuepeng, Jiang Yuxiao, Zhang Ying, Feng Jiaqi, Hu Kelin
College of Electrical Engineering, Guizhou University, Guiyang 550025, China.
School of Mechanical and Electrical Engineering, University of Electronic Science and Technology of China, Chengdu 611731, China.
Nanomaterials (Basel). 2023 Sep 7;13(18):2510. doi: 10.3390/nano13182510.
In this work, the adsorption and sensing behavior of Ag-doped MoSe/ZnO heterojunctions for H, CH, CO, NO, CO, and CH have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability.
在这项工作中，基于密度泛函理论（DFT）研究了Ag掺杂的MoSe/ZnO异质结对H₂、CH₄、CO、NO、CO₂和CH₄的吸附及传感行为。在气体吸附分析中，计算了每种气体的吸附能、吸附距离、转移电荷、总电子密度、态密度（DOS）、能带结构、前沿分子轨道和功函数（WF）。此外，还研究了Ag掺杂的MoSe/ZnO异质结的可重复使用性和稳定性。结果表明，Ag掺杂的MoSe/ZnO异质结极有潜力成为用于NO检测的具有高选择性和响应性、且具有出色可重复使用性和稳定性的气体传感器候选材料。
