Transitions in electrical behavior of Molecular Devices based on 1-D and 2-D graphene-phagraphene-graphene hybrid heterojunctions

Abstract

This work proposes an electronic transport investigation without spin polarization based on DFT/NEGF for six Graphene-like and PhaGraphene-like heterojunctions including (57575) topological defects as inducers of localized states. We can summarize our findings for two-dimensional (2-D) and uni-dimensional (1-D) heterojunctions as: (i) for zero bias exhibit non-degenerate bands with topological insulator, metal or semiconductor signature depending on the defect distribution; (ii) for devices under bias voltage, the I–V curves and transition voltage spectroscopy (TVS) exhibit: (1) negative differential resistance (NDR) and resonance behavior signing as resonant tunneling diode (RTD) and field effect transistor (FET) type for 2-D and 1-D heterojunctions, respectively; (2) electronic transitions as (2.1) topological insulator-semiconductor, topological insulator-metal, semiconductor-metal and metal-semiconductor transitions confirmed by density of states (DOS) analysis for voltages > 0. The analysis of rectification ratio for asymmetric heterojunctions presents better conductance for reverse bias. Our discoveries make the heterojunctions highly promising in nanoelectronics applications.