Electronic transport property of a single-molecule transistor in its radical cation state

Molecular electronics is the study and technology of fabricating and functionalizing one or a few molecules for electronic components such as a diode or a transistor. We have studied long π-conjugated molecules with a basic backbone named Si2x2 which generate crosslinked structures between two Au electrodes. As a result, their electronic transport properties and availabilities as single molecule transistors or diodes are revealed.



In this work, we calculate and analyze one of the Si2x2-containing molecules and its radical cation state in the framework of density functional theory with real-space finite-difference method. Large transport property of the radical cation is revealed, and its mechanism is further discussed.