论文标题
2D Mose2作为N2O检测的有前途的化学抗性传感器：DFT方法
2D MoSe2 as a Promising Chemo-resistive Sensor for N2O Detection: A DFT Approach
论文作者
论文摘要
我们已经使用DFT方法研究了有毒N2O气体对2D Mose2单层结构和电子性质的影响。在这项工作中，由于N2O气体的吸收，电荷传递，带隙和状态密度（DOS）（DOS）的结果，这些参数被提取为2D Mose2 Mose2单层纳米气传感器的电子性质。此外，在两个顶部MO（顶部SE）结构中，原始和吸附的Mose2的N2O气体吸收可调节带隙。同样，DOS中的旋转状态上下旋转会导致相当大的磁矩改变了2D Mose2单层的磁性特性。后来，计算了2D Mose2单层对靶N2O气体分子在三种不同温度下的解吸特性。因此，本文以结构和电子特性的结果结束，将其作为化学抗性的纳米气体传感器的行为对齐，并将其显示为传感有毒N2O气体分子的潜在申请人。到目前为止，使用2D单层访问了有毒N2O气体分子的性质，因此，在这项工作中，它通过模拟结果估算，并且正在等待实验验证。
We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are changed and these parameters are extracted as electronic properties of 2D MoSe2 monolayer nano-gas sensor. Moreover, the band gap is tunable upon the N2O gas absorption for pristine and adsorbed MoSe2 in both Top Mo (Top Se) structures. Also, the spin up and down states in the DOS results considerable magnetic moment altering the magnetic property of the 2D MoSe2 monolayer. Later, the desorption property of the 2D MoSe2 monolayer towards the target N2O gas molecule at three different temperature are calculated. Thus, the paper concludes with outcomes of the structural and electronic properties aligning its behavior as a chemo-resistive nano-gas sensor and showing it as a potential applicant for sensing of toxic N2O gas molecule. The nature of toxic N2O gas molecule is not explored till date using 2D monolayer, thus, in this work it is estimated through simulated results and the experimental verification is awaited.
