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We have investigated the impact of toxic N2O gas upon structural andelectronic properties of 2D MoSe2 monolayer using DFT approach. In this work,as a result of N2O gas absorption, charge transfer, band gap and density ofstates (DOS) are changed and these parameters are extracted as electronicproperties of 2D MoSe2 monolayer nano-gas sensor. Moreover, the band gap istunable upon the N2O gas absorption for pristine and adsorbed MoSe2 in both TopMo (Top Se) structures. Also, the spin up and down states in the DOS resultsconsiderable magnetic moment altering the magnetic property of the 2D MoSe2monolayer. Later, the desorption property of the 2D MoSe2 monolayer towards thetarget N2O gas molecule at three different temperature are calculated. Thus,the paper concludes with outcomes of the structural and electronic propertiesaligning its behavior as a chemo-resistive nano-gas sensor and showing it as apotential applicant for sensing of toxic N2O gas molecule. The nature of toxicN2O gas molecule is not explored till date using 2D monolayer, thus, in thiswork it is estimated through simulated results and the experimentalverification is awaited.

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