Tuning electron transport through functionalized C20H10 molecular junctions

First-principles methodology based on density functional theory (DFT) is used to investigate charge transport phenomena in molecular junctions, with the central active molecular element based on corannulene, C20H10, assembled between two carbon nanotubes (CNT). A number of key factors associated with the design of the molecular nanojunction are shown to have an impact on electron transport to varying degrees, including (I) the composition of the spacer linking the leads to the active element, (II) the composition of the active molecule element, (III) the sensor capabilities of the active element, and (IV) the response of the junction to an external electric field. This study demonstrates the ability to integrate molecular electronic functionality into electronic nanocircuits and provides novel insight into the design of new types of molecular-based devices by revealing the relationship between charge transport mechanisms and the electronic structure of molecular junction components.