2D Sb_2C_3 monolayer: A promising material for the recyclable gas sensor for environmentally toxic nitrogen-containing gases (NCGs)

摘要

Based on density functional theory investigation, we exposed the potential application of hexagonal Sb2C3 nanosheet as highly sensitive material for nitrogen-containing gases (NCGs) NH3, NO2 and NO molecules. Our rigorous simulations show that NH3, NO2 and NO molecules shows physisorption on the Sb2C3 nanosheet via vdW DFT-D3 interactions. The calculations were carried out by considering that the monolayer Sb2C3 as the sensor material modulated with its electrical conductivity when its surface adsorbs the gas molecules for their various orientations and positions. It is also found that the magnetic properties are induced in non-magnetic Sb2C3 nanosheet by adsorption of NO molecule. The interaction of the Sb2C3 nanosheet with the gas molecules is further analysed by the charge density difference (CDD), electrostatic potential (ESP) and Bader charge analysis. Our analysis indicates a strong possibility for the detection of NO2 and NO gas molecules by the Sb2C3 based sensor, due to the associated significant changes in the conductivity and reasonable adsorption energy. Also, in the visible region at T = 300 K, very low recovery times have been found as 431 is, 785.01 s and 53.8 is for NH3, NO2 and NO, respectively, which strongly suggest the Sb2C3 nanosheets as a better reversible multi-time gas sensor material towards the NCGs adsorption. We also explored the humidity effect on the NCGs based 2D Sb2C3 sensor material. The current-voltage (I-V) characteristics also confirmed the suitability of 2D Sb2C3 in real-time applications. Overall, present work reveals that the 2D Sb2C3 nanosheets as a promising material for semiconductor-based nano sensors for environmentally hazard pollutants like NCG molecules.