Prospects of black phosphorus nanoribbon for explosive sensing: A computational approach

Abstract

We have explored the possibility of using a low-dimensional black phosphorus-based nanoscale device for the detection of nitroaromatic-based explosives. In this work, we have investigated the structural, electronic, adsorption, and quantum transport properties of phosphorene nanoribbon (APNR) in the presence of different nitroaromatic compounds (NACs) using the state-of-the-art first-principle density functional theory (DFT) calculations. Our results reveal that the explosive molecules are interacting with the APNR surface, which neither affects the structure of the explosive molecule nor the APNR surface. However, it changes the electronic energy-gap due to the charge transfer between the APNR and explosive molecule. Furthermore, we have examined the transmission function and the current-voltage (I-V) characteristic curves for the APNR + explosive systems with the APNR device as a reference employing the non-equilibrium Green's function (NEGFs) combined with DFT approach. The different current-voltage characteristics (compared to pristine APNR device) of the system in the presence of explosive molecules indicate that such APNR based device can be very much sensitive and selective towards certain explosive molecules. Hence, our study demonstrates that APNR material may be an attractive nanodevice for the detection of explosives. © 2020 Elsevier B.V.