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We have explored the possibility of using low dimensional phosphorene basednanoscale device for the detection of nitroaromatic based explosives. In thiswork, we have investigated the structural, electronic, adsorption, and quantumtransport properties of phosphorene nanoribbon APNR in the presence ofdifferent nitroaromatic compounds NACs using the state-of-the-art firstprinciple density functional theory DFT calculations. Our results reveal thatthe adsorption of explosive molecules is far from the APNR surface, whichneither affects the structure of the explosive molecule nor the APNR surface.However, it changes the electronic energy gap due to the charge transferbetween the APNR and explosive molecule. Furthermore, we have examined thetransmission function and the current voltage IV characteristic curves for theAPNR+explosive systems with the APNR device as a reference employing thenonequilibrium Greens function NEGFs combined with DFT approach. The differentIV characteristics compared to pristine APNR device of the system in thepresence of explosive molecules indicate that such APNR based device can bevery much sensitive and selective towards certain explosive molecules. Hence,our study indicates that APNR material may be an attractive nanodevice for thedetection of explosives.

Phosphorene Nanoribbon Based Nano-Electrodes for Explosives Detection: A DFT Study