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

Abstract

We have investigated the impact of toxic N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O gas adsorption upon structural and electronic properties of two-dimensional (2D) MoSe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> monolayer using density functional theory (DFT) approach. In this work, as a result of N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> 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 <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> monolayer nano-gas adsorption. Moreover, the band gap is tunable upon the N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O gas adsorption for pristine and adsorbed MoSe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> 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 <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> monolayer. Later, the desorption property of the 2D MoSe <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> monolayer towards the target N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> 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 <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O gas molecule. The nature of toxic N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> 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.