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.