This chapter will provide a reliable prediction about the novel and essential properties of the 1D PGNR nanostructured materials. Electronic and transport properties of the SSPGNRs were systematically investigated by using the density-functional theory in combination with the non-equilibrium Green’s function formalism. We
pay attention to the diversity of the electronic properties and the electronic transport of SSPGNRs by doping and edge passivation of structures. We studied the electronic and transport properties of an H-passivated SSPGNR, n-type (siliconSi, nitrogen-N, and phosphorus-P) substitutional doping SSPGNRs and p-type
(boron-B, aluminum-Al, and gallium-Ga) doping. We also studied the infuence of
the edge confgurations in terms of H-passivated edges (HH-SSPGNR) and edges
terminated by non-metallic atoms (H, P, Si) such as identical edge termination
(PP-SSPGNR and SiSi-SSPGNR) and alternate edge termination (PH-SSPGNR and
SiH-SSPGNR). All studied samples are optimized using DFT calculations within
the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE).
The electronic and transport properties such as band structure (BS), the density of
states (DOS), the partial density of states (PDOS), transmission spectrum (T(E))
and Volt-Ampere characteristics (I-V curves) were computed. Our results show that
electronic structures and the currents of the studied samples depend on doped elements and doping type.