Thermoelectric properties of in-plane 90°-bent graphene nanoribbons with nanopores.

We study the thermoelectric performance of 90°-bent graphene nanoribbons containing nanopores for optimized design of multiple functional circuits including thermoelectric generators. We show that the thermal conductance of the 90°-bent ribbons is lower from few times to an order of magnitude compared to that of pristine armchair and zigzag straight ribbons. Consequently, the thermoelectric performance of the bent ribbons is better than its straight ribbon counterparts, in particular at high temperatures above 500 K. More importantly, the introduction of nanopores is demonstrated to strongly enhance their thermoelectric capacity. At 500 K, the figure of meritZTincreases by more than 160% (from 0.39 without pores to 0.64) with 3 nanopores incorporated, and by more than 200% (up to 0.88) when 24 nanopores are introduced.ZT≈1 can be achieved at a temperature of about 1000 K. In addition, the thermoelectric performance is shown to be further improved by adopting asymmetrical leads. This study demonstrates that 90°-bent ribbons with nanopores have decent thermoelectric performance for a wide range of temperatures and may find application as efficient thermoelectric converters.

Imaging Bulk and Edge Transport near the Dirac Point in Graphene Moiré Superlattices.

Van der Waals structures formed by aligning monolayer graphene with insulating layers of hexagonal boron nitride exhibit a moiré superlattice that is expected to break sublattice symmetry. Despite an energy gap of several tens of millielectronvolts opening in the Dirac spectrum, electrical resistivity remains lower than expected at low temperature and varies between devices. While subgap states are likely to play a role in this behavior, their precise nature is unclear. We present a scanning gate microscopy study of moiré superlattice devices with comparable activation energy but with different charge disorder levels. In the device with higher charge impurity (∼1010 cm-2) and lower resistivity (∼10 kΩ) at the Dirac point we observe current flow along the graphene edges. Combined with simulations, our measurements suggest that enhanced edge doping is responsible for this effect. In addition, a device with low charge impurity (∼109 cm-2) and higher resistivity (∼100 kΩ) shows subgap states in the bulk, consistent with the absence of shunting by edge currents.

Multiple quantum phases in graphene with enhanced spin-orbit coupling: from the quantum spin Hall regime to the spin Hall effect and a robust metallic state.

We report an intriguing transition from the quantum spin Hall phase to the spin Hall effect upon segregation of thallium adatoms adsorbed onto a graphene surface. Landauer-Büttiker and Kubo-Greenwood simulations are used to access both edge and bulk transport physics in disordered thallium-functionalized graphene systems of realistic sizes. Our findings not only quantify the detrimental effects of adatom clustering in the formation of the topological state, but also provide evidence for the emergence of spin accumulation at opposite sample edges driven by spin-dependent scattering induced by thallium islands, which eventually results in a minimum bulk conductivity ∼4e²/h, insensitive to localization effects.

Magic-angle twisted bilayer graphene under orthogonal and in-plane magnetic fields.

We investigate the effect of a magnetic field on the band structure of bilayer graphene with a magic twist angle of 1.08∘. The coupling of a tight-binding model and the Peierls phase allows the calculation of the energy bands of periodic two-dimensional systems. For an orthogonal magnetic field, the Landau levels are dispersive, particularly for magnetic lengths comparable to or larger than the twisted bilayer cell size. A high in-plane magnetic field modifies the low-energy bands and gap, which we demonstrate to be a direct consequence of the minimal coupling.

Broken symmetries, zero-energy modes, and quantum transport in disordered graphene: from supermetallic to insulating regimes.

The role of defect-induced zero-energy modes on charge transport in graphene is investigated using Kubo and Landauer transport calculations. By tuning the density of random distributions of monovacancies either equally populating the two sublattices or exclusively located on a single sublattice, all conduction regimes are covered from direct tunneling through evanescent modes to mesoscopic transport in bulk disordered graphene. Depending on the transport measurement geometry, defect density, and broken sublattice symmetry, the Dirac-point conductivity is either exceptionally robust against disorder (supermetallic state) or suppressed through a gap opening or by algebraic localization of zero-energy modes, whereas weak localization and the Anderson insulating regime are obtained for higher energies. These findings clarify the contribution of zero-energy modes to transport at the Dirac point, hitherto controversial.

Negative Differential Interlayer Resistance in WSe2 Multilayers via Conducting Channel Migration with Vertical Double-Side Contacts.

The inherent interlayer resistance in two-dimensional (2D) van der Waals (vdW) multilayers is expected to significantly influence the carrier density profile along the thickness, provoking spatial modification and separation of the conducting channel inside the multilayers, in conjunction with the thickness-dependent carrier mobility. However, the effect of the interlayer resistance on the variation in the carrier density profile and its direction along the thickness under different electrostatic bias conditions has been elusive. Here, we reveal the presence of a negative differential interlayer resistance (NDIR) in WSe2 multilayers by considering various contact electrode configurations: (i) bottom contact, (ii) top contact, and (iii) vertical double-side contact (VDC). The contact-structure-dependent shape modification of the transconductance clearly manifests the redistribution of carrier density and indicates the direction of the conducting channel migration along the thickness. Furthermore, the distinct characteristic of the electrically tunable NDIR in 2D WSe2 multilayers is revealed by the observed discrepancy between the top- and bottom-channel resistances determined by four-probe measurements with VDC. Our results provide an optimized device layout and further insights into the distinct carrier transport mechanism in 2D vdW multilayers.

Quenching of the quantum Hall effect in graphene with scrolled edges.

Edge nanoscrolls are shown to strongly influence transport properties of suspended graphene in the quantum Hall regime. The relatively long arclength of the scrolls in combination with their compact transverse size results in formation of many nonchiral transport channels in the scrolls. They short circuit the bulk current paths and inhibit the observation of the quantized two-terminal resistance. Unlike competing theoretical proposals, this mechanism of disrupting the Hall quantization in suspended graphene is not caused by ill-chosen placement of the contacts, singular elastic strains, or a small sample size.

Unveiling the magnetic structure of graphene nanoribbons.

We perform magnetotransport measurements in lithographically patterned graphene nanoribbons down to a 70 nm width. The electronic spectrum fragments into an unusual Landau levels pattern, characteristic of Dirac fermion confinement. The two-terminal magnetoresistance reveals the onset of magnetoelectronic subbands, edge currents and quantized Hall conductance. We bring evidence that the magnetic confinement at the edges unveils the valley degeneracy lifting originating from the electronic confinement. Quantum simulations suggest some disorder threshold at the origin of mixing between chiral magnetic edge states and disappearance of quantum Hall effect.

Effect of the Channel Length on the Transport Characteristics of Transistors Based on Boron-Doped Graphene Ribbons.

Substitutional boron doping of devices based on graphene ribbons gives rise to a unipolar behavior, a mobility gap, and an increase of the I O N / I O F F ratio of the transistor. Here we study how this effect depends on the length of the doped channel. By means of self-consistent simulations based on a tight-binding description and a non-equilibrium Green’s function approach, we demonstrate a promising increase of the I O N / I O F F ratio with the length of the channel, as a consequence of the different transport regimes in the ON and OFF states. Therefore, the adoption of doped ribbons with longer aspect ratios could represent a significant step toward graphene-based transistors with an improved switching behavior.

Peculiar Magnetotransport Features of Ultranarrow Graphene Nanoribbons under High Magnetic Field.

Through magnetotransport measurements, we investigate ultrasmooth graphene bilayer nanoribbons obtained by multiwall carbon nanotube unzipping, under a high magnetic field up to 55 T. The high quality of the samples allows us to observe a Hall quantization in ribbons as narrow as 20 nm. The presence, for certain samples, of isolated peaks in the resistance plateau is found to be related to a very moderate long-range disorder, which induces magnetic-field-dependent interedge scattering. Tight-binding numerical simulations of electron transport illustrate and confirm this picture. Our study provides important insights into the quantum Hall effect in quasi-1D systems and indicates possible lines for future investigations of the nonchiral edge states induced by zigzag nanoribbon sections.

Atomistic boron-doped graphene field-effect transistors: a route toward unipolar characteristics.

We report fully quantum simulations of realistic models of boron-doped graphene-based field-effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D) Poisson and Schrödinger equations with a representation in terms of a tight-binding Hamiltonian manages to accurately reproduce the DFT results for an isolated boron-doped graphene nanoribbon. Using a 3D Poisson/Schrödinger solver within the non-equilibrium Green's function (NEGF) formalism, self-consistent calculations of the gate-screened scattering potentials induced by the boron impurities have been performed, allowing the theoretical exploration of the tunability of transistor characteristics. The boron-doped graphene transistors are found to approach unipolar behavior as the boron concentration is increased and, by tuning the density of chemical dopants, the electron-hole transport asymmetry can be finely adjusted. Correspondingly, the onset of a mobility gap in the device is observed. Although the computed asymmetries are not sufficient to warrant proper device operation, our results represent an initial step in the direction of improved transfer characteristics and, in particular, the developed simulation strategy is a powerful new tool for modeling doped graphene nanostructures.

Oxygen surface functionalization of graphene nanoribbons for transport gap engineering.

We numerically investigate the impact of epoxide adsorbates on the transport properties of graphene nanoribbons with width varying from a few nanometers to 15 nm. For the wider ribbons, a scaling analysis of conductance properties is performed for adsorbate density ranging from 0.1% to 0.5%. Oxygen atoms introduce a large electron-hole transport asymmetry with mean free paths changing by up to 1 order of magnitude, depending on the hole or electron nature of charge carriers. The opening of a transport gap on the electron side for GNRs as wide as 15 nm could be further exploited to control current flow and achieve larger ON/OFF ratios, despite the initially small intrinsic energy gap. The effect of the adsorbates in narrow ribbons is also investigated by full ab initio calculations to explore the limit of ultimate downsized systems. In this case, the inhomogeneous distribution of adsorbates and their interplay with the ribbon edge are found to play an important role.

Quantum transport in graphene nanoribbons: effects of edge reconstruction and chemical reactivity.

We present first-principles transport calculations of graphene nanoribbons with chemically reconstructed edge profiles. Depending on the geometry of the defect and the degree of hydrogenation, spectacularly different transport mechanisms are obtained. In the case of monohydrogenated pentagon (heptagon) defects, an effective acceptor (donor) character results in strong electron-hole conductance asymmetry. In contrast, weak backscattering is obtained for defects that preserve the benzenoid structure of graphene. Based on a tight-binding model derived from ab initio calculations, evidence for large conductance scaling fluctuations are found in disordered ribbons with lengths up to the micrometer scale.