The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms.

Fullerenes are the most popular molecules to use in applications related to molecular electronics because of their superconductive nature. These molecules show a diverse range of properties, including optical, electronic, and structural characteristics. In this work, we focused on the electronic transport properties of molecular devices consisting of the fullerene B40 or B40 with different anchor atoms between two gold electrodes in a two-probe configuration. The elements used as anchor atoms in the B40 molecules were oxygen, selenium, and sulfur, i.e., chalcogens. The current characteristics of these fullerene-based molecular devices were calculated and analyzed. The analysis highlighted the superior electrical conductivity of the pure B40 device compared to the devices based on its chalcogen-anchored variants. The conductivities of the molecular devices were ranked as follows: pure B40 > selenium-anchored > sulfur-anchored > oxygen-anchored B40. It was also noted that the devices based on B40 and its chalcogen-anchored variants gave nonzero conductance values at zero bias. These results pave the way for the application of these molecules in future nanodevices utilizing extremely small bias voltages.