Abstract
The electronic transmission of fifteen potential configurations of the single-phenanthrene junction has been theoretically investigated. The structures include para-para, para-meta, and meta-meta combined with phenyl pendant group and substituted nitrogen atom. The results show that the para-meta, which offers a tunable anti-resonance in the HOMO-LUMO gap, is the most suitable for synthesizing nanodevice. The anti-resonance is susceptible (unsusceptible) to the hetero-motif location at site four (five). Hence, our paper presents the appropriate hetero-motif conditions-type and location-to synthesize molecular devices with the desired electronic conductance. The paper calculations also deepen the understanding of molecular conductance by demonstrating the active and inactive sites to create and tune anti-resonances. It finally introduces the essential impact of connectivity, quantum interference, and aromaticity in controlling the conductance of single-phenanthrene junction.