Electronic transport in zigzag PhaGraphene NanoRibbon doped with boron and nitrogen

Abstract

In this paper is investigated the transport and electronic properties of 1-D material, such as zigzag PhaGraphene NanoRibbons (zzPGNR) substitutionally B- and N-doped, i.e., B-doped zzPGNR and N-doped zzPGNR. A comparison is made with 1-D pure (zzPGNR and zzGNR) and doped (B- and N-doped zzGNR) materials already well known in the literature. The question is what changes and which applications occur in the properties of these materials when it has its crystalline lattice modified? The calculations were performed using DFT without spin for the electronic properties of the unit cell via SIESTA/INELASTICA packages and posteriorly combined with NEGF (DFT/NEGF) via TranSIESTA package to obtain the transport properties and transition voltage spectroscopy (TVS) of the molecular device. The results exhibit Field Effect Transistor (FET) behavior and semiconductor-metal transition for B- and N-doped zzGNR, while resonant tunnel diode (RTD) behavior due to emergence of negative differential resistances (NDRs) and metal-semiconductor transition for B- and N-doped zzPGNR. B- and N-doped zzGNR exhibit p- and n-semiconductor behavior with non-degenerate bands, while B- and N-doped zzPGNR exhibit metallic behavior with non-degenerate and degenerate bands, respectively.