  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.
