二维MoSe2作为一种有前途的N2O检测化学电阻传感器：一种DFT方法
2D MoSe2 as a Promising Chemo-resistive Sensor for N2O Detection: A DFT Approach
摘要：
利用密度泛函理论研究了有毒N2O气体对二维MoSe 2单分子膜结构和电子性质的影响。在这项工作中，由于N2O气体的吸收，电荷转移，带隙和态密度（DOS）的变化，并提取这些参数作为二维MoSe 2单层纳米气体传感器的电子特性。此外，带隙是可调的N2O气体吸收后，原始的和吸附的MoSe2在两个顶部钼（顶部硒）结构。此外，自旋向上和向下的状态在DOS的结果相当大的磁矩改变的磁性的二维MoSe 2单层。随后，计算了三种不同温度下二维MoSe 2单分子膜对目标N2O气体分子的脱附特性。因此，本文的结论与结果的结构和电子性质对齐其行为作为一个化学电阻纳米气体传感器，并显示它作为一个潜在的申请人感测有毒N2O气体分子。有毒N2O气体分子的性质迄今尚未探索使用二维单分子膜，因此，在这项工作中，它是估计通过模拟结果和实验验证等待。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
