Strain induced nitrobenzene sensing performance of MoSi2N4 monolayer: Investigation from density functional theory

The observing of environmental contaminant of Nitrobenzene (NB), from effluent discharges is a critical component of the surveillance to be conducted by public authorities and private sectors. By the way, the present work examines the NB adsorption behaviour of recently synthesized two-dimensional (2D) material MoSi₂N₄ through density functional theory (DFT). We observed that when increasing the percentage of strain (2, 4, 6 and 10 %) the adsorption energy also increasing reasonably compared to the unstrained case. The bandgap reduction was observed when gas molecule interacts with the strained MoSi₂N₄ and also the Bader charge calculation claims that the quantity of charge transferred between orbitals of N 2p of MoSi₂N₄ and the O 2p of NB. 4 % strain shows reasonable binding energy of 1.0201 eV with recovery time of 3.15 min. Moreover, there is strong bonding between N of MoSi₂N₄ and O of NB as evidenced from wavefunction analysis. 10 % strained system is stable at 600 K, which is examined through ab initio molecular dynamics study. The present theoretical investigation validates the 4 % strained MoSi₂N₄ can be fabricated as a sensor to detect the NB gas molecule.