Tuning transport properties for 1D and 2D ψ-Graphene

In this work, we built two equivalent molecular devices via DFT/NEGF replicating the 2D and 1D psi-Graphene unit cell composed by C-12 and C24H6. Our results exhibit that the hydrogenation at the edge for 1D psi-Graphene makes energetically stable, more structurally stable and reduces driving on device signature between 0 V and 0.25 V (Switching) and 0.25 V-0.5 V (resonant tunnel diode - RTD) while the 2D device has RTD signature. The density of states and transmission eingenchannels confirm metallic behavior and semiconductor-metal transition for two devices. The negative differential resistance (NDR) is identified in the two devices by transition voltage spectroscopy. Our discoveries make the 1D psi-Graphene highly promising in nanoelectronics applications for tuning transport properties.