Monolayer Bi2C3: A promising sensor for environmentally toxic NCGs with high sensitivity and selectivity

Abstract

The present investigation provides the first report of monolayer Bi2C3 nanosheet as a promising sensor for environmentally toxic nitrogen-containing gases (NCGs) under first principle calculations. On examining the variations in the electronic parameters, adsorption energies and charge transfer from the surface to molecule and vice versa interfaces, we observed that NH3 and NO shows physisorption, while NO2 adsorb via chemisorption process on the surface of Bi2C3 nanosheet. All the NCGs molecules are found to be charge donors when interact to the monolayer surface. The non-magnetic Bi2C3 nanosheet show some magnetic responses during the adsorption process for NO and NO2 NCGs, which enables it as a potential magnetic gas sensor. A very short recovery time for NH3 and NO from the Bi2C3 nanosheet surface identifies Bi2C3 as an excellent reversible and reusable gas sensor for these gases. On the other hand, high adsorption energy and quite large recovery time in case of NO2 gas reveal that Bi2C3 nanosheet may be used as the one-time disposable sensor for NO2 gas. The electronic transport (I-V responses) and sensitivity of our developed monolayer sensor upon adsorption of NCG molecules under non-equilibrium Green’s function (NEGF) approach confirms the possibility of its real applications.