Impact of N2O Gas Adsorption Upon Electronic Properties of 2D MoSe2 Monolayer: A DFT Approach

We have investigated the impact of toxic N2O gas adsorption upon structural and electronic properties of two-dimensional (2D) MoSe2monolayer using density functional theory (DFT) approach. In this work, as a result of N2O gas adsorption, charge transfer, band gap and density of states (DOS) are changed and these parameters are extracted as electronic properties of 2D MoSe2monolayer nano-gas adsorption. Moreover, the band gap is tunable upon the N2O gas adsorption for pristine and adsorbed MoSe2in both Top Mo (Top Se) structures. Also, the spin up and down states in the DOS results confirms the change in an electronic property of the 2D MoSe2monolayer. Later, the desorption property of the 2D MoSe2monolayer towards the target N2O gas molecule at three different temperatures is calculated. Thus, the article concludes with outcomes of the structural and electronic properties aligning its behavior to be favorable for adsorption of toxic N2O gas molecule. The nature of toxic N2O gas molecule is not explored till date using a 2D monolayer, thus, in this work, it is estimated through simulated results and the experimental verification is awaited.