Selectively sensing of highly reactive materials, particularly nitroaromatic explosives, was shown to be critical for several key security applications, including airport security screening and enhancing homeland security. The emergence of new nanoscale systems, such as two-dimensional materials, has the potential to significantly enhance the detection of various compounds. Among these, boron nitride-graphene (BN-G) heterosheets stand out due to their exceptional physical properties. They have attracted considerable attention from researchers across several fields, particularly concerning practical nanodevice applications. In this study, density functional theory (DFT) along with an approximation of equilibrium transport theory was used to investigate the capability of boron nitride-graphene (BN-G) heterosheets for selective sensing of individual molecules. Boron nitride-graphene (BN-G) heterosheets have been found to effectively discriminate among four types of explosive molecules: DNT, TNT, TET, and PIA. Research shows that each of these explosive molecules uniquely affects the electronic properties of BN-G heterosheets, resulting in distinct characteristics in the density of states and electronic transport properties. Specifically, the introduction of explosive molecules leads to two main effects: first, it opens an energy gap around the Fermi energy (EF) and creates peaks in the density of states, particularly below the Fermi energy; second, it results in dips in electronic transmission. Additionally, the presence of explosive molecules also leads to an enhancement of the Seebeck coefficient (S), which can be utilized for distinguishing between targeted molecules. These results confirm that it is feasible to design and manufacture boron nitride-graphene (BN-G) heterosheets capable of distinguishing between different types of compounds, particularly explosive molecules. This advancement could have significant implications for the development of new security applications.

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