Paper detail

2D MoSe2 as a Promising Chemo-resistive Sensor for N2O Detection: A DFT Approach

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.