Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping

In this work, electronic and transport properties of a pristine sawtooth penta-graphene nanoribbon (SSPGNR) and sawtooth penta-graphene nanoribbons doping with Silicon, Nitrogen, Phosphorus (Si-SSPGNR, N-SSPGNR, P-SSPGNR) are studied systematically by density-functional theory (DFT) in combination with the non-equilibrium Green's function formalism. Pristine sample and three doped samples in a similar position are terminated with H atoms. To explore in detail the electronic and transport features, we compute and discuss about the structure properties, band structure, density of states, I-V curve, and transmission spectrum. Our result shows that doping affects dramatically affects on the electronic nature and the I-V characteristic of samples. More specifically, the current intensity of N-SSPGNR and P-SSPGNR increase by 9 orders of magnitude compared to that of SSPGNR while the one of Si-SSPGNR has negligible change. However, there are also considerable differences in I-V curves of samples doping with N and P. Our findings indicate that doping by N and P can effectively modulate the electronic and the transport properties of SSPGNRs, which has not been studied so far. •The electronic and transport properties of a pristine sawtooth penta-graphene nanoribbon (SSPGNR) and SSPGNRs doping with Silicon, Nitrogen, Phosphorus (Si-SSPGNR, N-SSPGNR, P-SSPGNR) are studied systematically by density functional theory in combination with the non-equilibrium Green’s function formalism.•SSPGNR has a direct band gap with both the conduction band minimum and the valence band maximum at Γ while Si-SSPGNR shows an indirect band gap with the width of the band gap reduces about 15 percentages. Both of N-SSPGNR, PSSPGNR have a subband passing through the Fermi level.•The current intensity of N-SSPGNR and P-SSPGNR increase by 9 orders of magnitude compared to SSPGNR while the one of Si-SSPGNR has negligible change.•A special feature in SSPGNRs is the presence of negative differential resistance (NDR). The NDR behavior is one intrinsic characteristic of the SSPGNR-based devices, especially with N-SSPGNR and P-SSPGNR.