  We have explored the possibility of using low dimensional phosphorene 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 adsorption of explosive molecules is far from 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 IV characteristic curves for the
APNR+explosive systems with the APNR device as a reference employing the
nonequilibrium Greens function NEGFs combined with DFT approach. The different
IV 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 indicates that APNR material may be an attractive nanodevice for the
detection of explosives.
