Electronic transport and its inelastic effects for a doped phagraphene device

Abstract

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.