First-principles density-functional calculations are performed to investigate the thermal transport properties in graphene nanoribbons (GNRs). The dimensional crossover of thermal conductance from one to two dimensions (2D) is clearly demonstrated with increasing ribbon width. The thermal conductance of GNRs of a few nanometers width already exhibits an approximate low-temperature dependence of T(1.5), like that of 2D graphene sheets which is attributed to the quadratic nature of the dispersion relation for the out-of-plane acoustic phonon modes. Using a zone-folding method, we heuristically derive the dimensional crossover of thermal conductance with the increase of ribbon width. Combining our calculations with the experimental phonon mean-free path, some typical values of thermal conductivity at room temperature are estimated for GNRs and for 2D graphene sheet. Our findings clarify the issue of the low-temperature dependence of thermal transport in GNRs and suggest a calibration range of thermal conductivity for experimental measurements in graphene-based materials. 相似文献
Molecular devices constructed using corrugated graphene nanoribbons (GNRs) are proposed in the paper. Recursive Green's function calculations show that the intrinsic ripples in graphene and the external electric field energy play important roles on the electron transport properties. Negative differential resistance is observed in zigzag corrugated GNRs. With the wavelength of the ripples decreasing, both the zigzag and armchair corrugated GNRs exhibit ON/OFF characteristics. On applying external electric field, current decreases dramatically in zigzag corrugated GNRs. These findings show that corrugated GNRs can be used to design functional nanoscale devices. 相似文献
Bottom-up fabrication of graphene nanoribbons (GNRs) from halogen-terminated aromatic precursors is a promising method for achieving atomically precise nanoribbons at competitive yields. GNR fabrication proceeds via the polymerization of the precursors and successive dehydrogenation. By first principles density functional theory calculations, we perform a systematic characterization of the polymeric precursors and the corresponding graphene nanoribbons in terms of structural and electronic properties, and we compute the Raman and infrared spectra. The band structure properties are examined by considering the bonding features and the partial charge densities of the structures. The physical origin of the infrared and Raman peaks is investigated in terms of the morphology and vibrational properties of the precursors and products. We show that light spectroscopy provides a unique fingerprint for each type of GNR, which may be used to monitor the quality of the final products and the kinetics of the synthesis process. 相似文献
Plasmon resonances in nanopatterned single‐layer graphene nanoribbons (SL‐GNRs), double‐layer graphene nanoribbons (DL‐GNRs) and triple‐layer graphene nanoribbons (TL‐GNRs) are studied experimentally using ‘realistic’ graphene samples. The existence of electrically tunable plasmons in stacked multilayer graphene nanoribbons was first experimentally verified by infrared microscopy. We find that the strength of the plasmonic resonance increases in DL‐GNRs when compared to SL‐GNRs. However, further increase was not observed in TL‐GNRs when compared to DL‐GNRs. We carried out systematic full‐wave simulations using a finite‐element technique to validate and fit experimental results, and extract the carrier‐scattering rate as a fitting parameter. The numerical simulations show remarkable agreement with experiments for an unpatterned SLG sheet, and a qualitative agreement for a patterned graphene sheet. We conclude with our perspective of the key bottlenecks in both experiments and theoretical models.
The electronic properties of graphene nanoribbons (GNRs) with heteroatom (boron or nitrogen) substitutional doping at different sites are investigated by performing first-principles calculations based on density functional theory. The calculated results show that boron substitutional doping changes the conducting characteristics of GNRs to half-metallic. In contrast, nitrogen substitutional doping results in retention of the half-metallic characteristics of GNRs. It is predicted that the theoretical results may be valuable to the design of GNR-based spintronics devices. 相似文献
The energetic stability, electronic and magnetic properties of chiral graphene nanoribbons (GNRs) with hydrogen-terminated edges are investigated using density functional theory. Our calculations show that the percentage of carbon atoms at the zigzag sites (P(z)) is the key factor determining the electronic and magnetic properties of chiral GNRs. Within the local spin density approximation, chiral GNRs with P(z) ≥ 50% have a semiconducting antiferromagnetic ground state. Otherwise, chiral GNRs are spin degenerate semiconductors. Thus, the critical chiral angle for the occurrence of spin polarization is determined to be 13.9°. In contrast to the antiferromagnetic state that is independent of the width of GNRs investigated, size effects occur for the ferromagnetic metastable state. These findings are helpful for the design of GNR-based spintronic devices. 相似文献
The ballistic thermoelectric properties in bended graphene nanoribbons(GNRs) are systematically investigated by using atomistic simulation of electron and phonon transport. We find that the electron resonant tunneling effect occurs in the metallic–semiconducting linked ZZ-GNRs(the bended GNRs with zigzag edge leads). The electron-wave quantum interference effect occurs in the metallic–metallic linked AA-GNRs(the bended GNRs with armchair edge leads).These different physical mechanisms lead to the large Seebeck coefficient S and high electron conductance in bended ZZGNRs/AA-GNRs. Combined with the reduced lattice thermal conduction, the significant enhancement of the figure of merit ZT is predicted. Moreover, we find that the ZTmax(the maximum peak of ZT) is sensitive to the structural parameters. It can be conveniently tuned by changing the interbend length of bended GNRs. The magnitude of ZT ranges from the 0.15 to 0.72. Geometry-controlled ballistic thermoelectric effect offers an effective way to design thermoelectric devices such as thermocouples based on graphene. 相似文献
The on-surface synthesis from predesigned organic precursors can yield graphene nanoribbons(GNRs) with atomically precise widths, edge terminations and dopants, which facilitate the tunning of their electronic structures. Here, we report the synthesis of novel sulfur-doped cove-edged GNRs(S-CGNRs) on Au(111) from a specifically designed precursor containing thiophene rings. Scanning tunneling microscopy and non-contact atomic force microscopy measurements elucidate the formation of S-CGNRs through subsequent polymerization and cyclodehydrogenation, which further result in crosslinked branched structures. Scanning tunneling spectroscopy results reveal the conduction band minimum of the S-CGNR locates at 1.2 e V. First-principles calculations show that the S-CGNR possesses an energy bandgap of 1.17 e V,which is evidently smaller than that of an undoped cove-edged GNR(1.7 e V), suggesting effective tuning of the bandgap by introducing sulfur atoms. Further increasing the coverage of precursors close to a monolayer results in the formation of linear-shaped S-CGNRs. The fabrication of S-CGNRs provides one more candidate in the GNR toolbox and promotes the future applications of heteroatom-doped graphene nanostructures. 相似文献
The electrical conductance, thermopower, thermal conductance and figure of merit of graphene nanoribbons (GNRs) are investigated using Green function formalism in the linear response regime. The Hamiltonian of GNR is described by the tight-binding approach and the effect of elastic interactions due to the electron–electron interaction or the thermal environmental fluctuations is considered by dephasing approach within the self-consistent Born approximation. The results show that the dephasing process leads to the reduction of the electrical transport of GNRs. Since the edge configuration of GNRs has the significant role in their electronic properties, it is shown that the electrical and thermal transports of the GNRs are decreased by the edge defects while the reduction of thermal conductance is more efficient, therefore, the thermal efficiency of GNRs is increased. 相似文献
A biosensor device,built from graphene nanoribbons(GNRs) with nanopores,was designed and studied by firstprinciples quantum transport simulation.We have demonstrated the intrinsic transport properties of the device and the effect of different nucleobases on device properties when they are located in the nanopores of GNRs.It was found that the device’s current changes remarkably with the species of nucleobases,which originates from their different chemical compositions and coupling strengths with GNRs.In addition,our first-principles results clearly reveal that the distinguished ability of a device’s current depends on the position of the pore to some extent.These results may present a new way to read off the nucleobases sequence of a single-stranded DNA(ssDNA) molecule by such GNRs-based device with designed nanopores 相似文献
The vibrational properties and Raman spectra of graphene nanoribbons with six different edges have been studied by using the first-principles calculations. It is found that edge reconstruction leads to the emergence of localized vibrational modes and new topological defect modes, making the different edges identified by polarized Raman spectra. The radial breathing-like modes are found to be independent of the edge structures, while the G-band-related modes are affected by different edge structures. Our results suggest that the polarized Raman spectrum could be a powerful experimental tool for distinguishing the GNRs with different edge structures due to their different vibrational properties. 相似文献
We have investigated the electronic and magnetic properties of copper-family-element (CFE) atom adsorbed graphene nanoribbons (GNRs) with zigzag edges using first-principles calculations based on density functional theory. We found that CFE atoms energetically prefer to be adsorbed at the edges of nanoribbons. Charges are transferred between the CFE atom and carbon atoms at the edge, which reduce the local magnetic moment of carbon atoms in the vicinity of adsorption site and change the electronic structure of GNRs. As a result, Cu adsorbed zigzag GNR is a semiconductor with energy band gap of 0.88 eV in beta-spin and energy gap of 0.22 eV in alpha-spin, while Ag adsorbed zigzag GNR and Au adsorbed zigzag GNR are both half-metallic with the energy gaps of 0.68 eV and 0.63 eV in beta-spin, respectively. These results show that CFE atom adsorbed zigzag GNRs can be applied in nanoelectronics and spintronics. 相似文献
The first principles density-functional theoretical calculations of U adatom adsorption and diffusion on a planar graphene and quasi-one-dimensional graphene nanoribbons(GNRs) are performed. An energetic preference is found for U adatom diffusing to the hollow sites of both graphene and GNRs surface. A number of U distinctive diffusion paths either perpendicular or parallel to the ribbon growth direction are examined. The edge effects are evidenced by the calculated energy barriers of U adatom diffusion on armchair and zigzag nanoribbons surfaces. The calculation results indicate that the diffusion of U adatom from the inner site toward the edge site is a feasible process, particularly in zigzagGNR. It is viable to control the initial morphology of nuclear carbon material to retard the diffusion and concentration of nuclides. 相似文献