2020/01/21 by Rameshwar L. Kumawat, Biswarup Pathak, Kumawat, Rameshwar L. +1
Engineering · Materials Science · #2D Materials and Applications #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Graphene research and applications #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures
paper · pdf · doi:10.48550/arxiv.2001.07461
openalex publication_date 2020/01/21 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28
We have explored the possibility of using low dimensional phosphorene based\nnanoscale device for the detection of nitroaromatic based explosives. In this\nwork, we have investigated the structural, electronic, adsorption, and quantum\ntransport properties of phosphorene nanoribbon APNR in the presence of\ndifferent nitroaromatic compounds NACs using the state-of-the-art first\nprinciple density functional theory DFT calculations. Our results reveal that\nthe adsorption of explosive molecules is far from the APNR surface, which\nneither affects the structure of the explosive molecule nor the APNR surface.\nHowever, it changes the electronic energy gap due to the charge transfer\nbetween the APNR and explosive molecule. Furthermore, we have examined the\ntransmission function and the current voltage IV characteristic curves for the\nAPNR+explosive systems with the APNR device as a reference employing the\nnonequilibrium Greens function NEGFs combined with DFT approach. The different\nIV characteristics compared to pristine APNR device of the system in the\npresence of explosive molecules indicate that such APNR based device can be\nvery much sensitive and selective towards certain explosive molecules. Hence,\nour study indicates that APNR material may be an attractive nanodevice for the\ndetection of explosives.\n