Electronic Properties of Graphene Nanoribbons Doped with Pyrrole-Like Nitrogen

Doping of graphene nanoribbons with various chemical elements leads to a change in their band structure, which significantly expands the range of applications of these objects in modern electronic devices. In this work, the authors investigate graphene nanoribbons of the «armchair» and «zigzag» types with different concentrations of pyrrole-like nitrogen at the edges. The SCC-DFTB method was used to establish the most energetically favorable configurations of pyrrole-like nitrogen at each edge of graphene nanoribbons. The relationship between the energy gaps of graphene nanoribbons and the content of the considered functional nitrogen-containing groups in them was determined. Calculations have shown that, by incorporating into the atomic lattice, pyrrole-like nitrogen at the «zigzag» edge transfers a greater amount of charge to nearby carbon atoms, which makes such nanoribbons more chemically active in comparison with «armchair» type nanoribbons. Nitrogen doped «zigzag» graphene nanoribbons may be a promising chemoresistive element of nanosensors; however, these conclusions require further calculations.

Density functional theory study of adsorption and diffusion of potassium atoms on zigzag graphene nanoribbons with different terminal groups

Despite the extensive use of graphene-based materials in K-ion batteries, the effects of various edge morphologies of graphene on K atom adsorption and diffusion are unclear. In this study, the effects of K atom adsorption and diffusion on zigzag graphene nanoribbons (ZGNRs) with hydrogen (−H), ketone (=O), hydroxyl (−OH), and carboxyl (−COOH) terminal groups were investigated by density functional theory calculations. ZGNRs terminating with −H, =O and −COOH promote K atom adsorption, whereas those terminating with −OH suppress it. The −H, =O, −OH and −COOH terminations have a negligible effect on K atom diffusion in the inner region of ZGNRs. In the edge region, the diffusion barriers are nearly unchanged for −H and −OH terminations; however, they are increased for =O and −COOH terminations in the edge region compared to those in the inner region. All the terminal groups hinder K atom diffusion from the edge region toward the inner region. Our results suggest that −H termination enhances K atom adsorption and has a negligible effect on the diffusion barrier of K atom in the edge region. Therefore, the ZGNR with −H termination could be a promising candidate for K-ion batteries.

Impurity Substitution Enhances Thermoelectric Figure of Merit in Zigzag Graphene Nanoribbons

The thermoelectric properties of zigzag graphene nanoribbons (ZGNRs) are sensitive to chemical modification. In this study, we employed density functional theory (DFT) combined with the nonequilibrium green’s function (NEGF) formalism to investigate the thermoelectric properties of a ZGNR system by impurity substitution of single and double nitrogen (N) atoms into the edge of the nanoribbon. N-doping changes the electronic transmission probability near the Fermi energy and suppresses the phononic transmission. This results in a modified electrical conductance, thermal conductance, and thermopower. Ultimately, simultaneous increase of the thermopower and suppression of the electron and phonon contributions to the thermal conductance leads to the significant enhancement of the figure of merit in the perturbed (i.e., doped) system compared to the unperturbed (i.e., nondoped) system. Increasing the number of dopants not only changes the nature of transport and the sign of thermopower but also further suppresses the electron and phonon contributions to the thermal conductance, resulting in an enhanced thermoelectric figure of merit. Our results may be relevant for the development of ZGNR devices with enhanced thermoelectric efficiency.

Spin current distribution in antiferromagnetic zigzag graphene nanoribbons under transverse electric fields

The spin current transmission properties of narrow zigzag graphene nanoribbons (zGNRs) have been the focus of much computational research, investigating the potential application of zGNRs in spintronic devices. Doping, fuctionalization, edge modification, and external electric fields have been studied as methods for spin current control, and the performance of zGNRs initialized in both ferromagnetic and antiferromagnetic spin states has been modeled. Recent work has shown that precise fabrication of narrow zGNRs is possible, and has addressed long debated questions on their magnetic order and stability. This work has revived interest in the application of antiferromagnetic zGNR configurations in spintronics. A general ab initio analysis of narrow antiferromagnetic zGNR performance under a combination of bias voltage and transverse electric field loading shows that their current transmission characteristics differ sharply from those of their ferromagnetic counterparts. At relatively modest field strengths, both majority and minority spin currents react strongly to the applied field. Analysis of band gaps and current transmission pathways explains the presence of negative differential resistance effects and the development of spatially periodic electron transport structures in these nanoribbons.