This work is a systematic investigation of electronic transport and inelastic effects of two-terminal devices without gates composed of zigzag and armchair phagraphene nanoribbons doped with boron nitride. It is based on a hybrid density functional theory and the nonequilibrium Green’s function method implemented in the TRANSIESTA code. The doping in the device with a zigzag conformation had a metal–semiconductor transition, symmetric eigenchannels (ECs), high transmission probability, and an evident field-effect transistor (FET) signature with two operating windows. The armchair configuration had a semiconductor–metal transition, asymmetric features in the ECs that decrease the transmission probability considerably, a switch signature for low bias, and FET behavior for bias V>0.2V. These results suggest that the impurities improve the electron transport for both edge conformations. On the other hand, inelastic transport made a smaller contribution to the current and conductance compared to elastic transport. Inelastic electron-tunneling spectroscopy showed that electron tunneling in phagraphene devices is mainly driven by elastic effects, indicating that almost all the energy of the system is conveniently used in the electronic transport and is not lost through network vibrations.
This work presents an investigation on the electronic transport of two devices based on Zigzag Phagraphene Nanoribbons of different widths (ZPGNR1 and ZPGNR2) with Nitrogen-doped edge terminations based on DFT-NEGF methodology using TranSIESTA code. Our results show different transport regimes: (i) ZPGNR1 device exhibits metallic behavior and metal-semiconductor transition when the bias voltage is increased, with symmetry on the eigenchannels (ECs) and the field-effect transistor (FET) signature; and (ii) ZPGNR2 device presents topological insulator (TI) behavior and two operation windows, the first with FET signature characterized by the TI-semiconductor transition and the second with resonant tunnel diode (RTD) signature with broken ECs symmetry due to potential barrier caused by N-doping at the edge and the central region is preferential transport path for the device, inherent to TI systems, generating a negative differential resistance (NDR). Another alternative for ZPGNR2 is to consider a current limiter device Molecular Positive Electronic Transition (MPET)-like.
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