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

We have investigated the impact of toxic N
₂
O gas adsorption upon structural and electronic properties of two-dimensional (2D) MoSe
₂
monolayer using density functional theory (DFT) approach. In this work, as a result of N
₂
O gas adsorption, charge transfer, band gap and density of states (DOS) are changed and these parameters are extracted as electronic properties of 2D MoSe
₂
monolayer nano-gas adsorption. Moreover, the band gap is tunable upon the N
₂
O gas adsorption for pristine and adsorbed MoSe
₂
in 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 MoSe
₂
monolayer. Later, the desorption property of the 2D MoSe
₂
monolayer towards the target N
₂
O 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 N
₂
O gas molecule. The nature of toxic N
₂
O 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.