arXiv subjects

A. H. Castro Neto

Publications and source records attributed to A. H. Castro Neto.

At least 55 records · Page 3Linked to original sources

arXiv2014

Oxygen defects in phosphorene

Oxygen, invariably present in a normal working environment, is a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable forms of oxygen are electrically inactive and lead only to minor distortions of the lattice, there are a number of low energy metastable forms which introduce deep donor and/or acceptor levels in the gap. We also propose a possible mechanism for phosphorene oxidation and we suggest that dangling oxygen atoms increase the hydrophilicity of phosphorene due to their ability to establish hydrogen bonds.

cond-mat.mes-hall↗

arXiv2014

Tunable optical properties of multilayers black phosphorus thin films

Black phosphorus thin films might offer attractive alternatives to narrow gap compound semiconductors for optoelectronics across mid- to near-infrared frequencies. In this work, we calculate the optical conductivity tensor of multilayer black phosphorus thin films using the Kubo formula within an effective low-energy Hamiltonian. The optical absorption spectra of multilayer black phosphorus are shown to vary sensitively with thickness, doping, and light polarization. In conjunction with experimental spectra obtained from infrared absorption spectroscopy, we also discuss the role of interband coupling and disorder on the observed anisotropic absorption spectra.

cond-mat.mtrl-sci↗

arXiv2014

Excitons in anisotropic 2D semiconducting crystals

The excitonic behavior of anisotropic two-dimensional crystals is investigated using numerical methods. We employ a screened potential arising due to the system polarizability to solve the central-potential problem using the Numerov approach. The dependence of the exciton energies on the interaction strength and mass anisotropy is demonstrated. We use our results to obtain the exciton binding energy in phosphorene as a function of the substrate dielectric constant.

cond-mat.mes-hall↗

arXiv2014

Electronic transport in graphene-based heterostructures

While boron nitride (BN) substrates have been utilized to achieve high electronic mobilities in graphene field effect transistors, it is unclear how other layered two dimensional (2D) crystals influence the electronic performance of graphene. In this letter, we study the surface morphology of 2D BN, gallium selenide (GaSe) and transition metal dichalcogenides (tungsten disulfide (WS2) and molybdenum disulfide (MoS2)) crystals and their influence on graphene's electronic quality. Atomic force microscopy analysis show that these crystals have improved surface roughness (root mean square (rms) value of only ~ 0.1 nm) compared to conventional SiO2 substrate. While our results confirm that graphene devices exhibit very high electronic mobility on BN substrates, graphene devices on WS2 substrates (G/WS2) are equally promising for high quality electronic transport (~ 38,000 cm2/Vs at RT), followed by G/MoS2 (~ 10,000 cm2/Vs) and G/GaSe (~ 2,200 cm2/Vs). However, we observe a significant asymmetry in electron and hole conduction in G/WS2 and G/MoS2 heterostructures, most likely due to the presence of sulphur vacancies in the substrate crystals. GaSe crystals are observed to degrade over time even under ambient conditions, leading to a large hysteresis in graphene transport making it a less suitable substrate.

cond-mat.mes-hall↗

arXiv2014

Electric field effect in ultrathin black phosphorus

Black phosphorus exhibits a layered structure similar to graphene, allowing mechanical exfoliation of ultrathin single crystals. Here we demonstrate few-layer black phosphorus field effect devices on Si/SiO$_2$ and measure charge carrier mobility in a four-probe configuration as well as drain current modulation in a two-point configuration. We find room-temperature mobilities of up to 300 cm$^2$/Vs and drain current modulation of over 10$^3$. At low temperatures the on-off ratio exceeds 10$^5$ and the device exhibits both electron and hole conduction. Using atomic force microscopy we observe significant surface roughening of thin black phosphorus crystals over the course of 1 hour after exfoliation.

cond-mat.mes-hall↗

arXiv2014

Extrinsic spin Hall effect induced by resonant skew scattering in graphene

We show that the extrinsic spin Hall effect can be engineered in monolayer graphene by decoration with small doses of adatoms, molecules, or nanoparticles originating local spin-orbit perturbations. The analysis of the single impurity scattering problem shows that intrinsic and Rashba spin-orbit local couplings enhance the spin Hall effect via skew scattering of charge carriers in the resonant regime. The solution of the transport equations for a random ensemble of spin-orbit impurities reveals that giant spin Hall currents are within the reach of the current state of the art in device fabrication. The spin Hall effect is robust with respect to thermal fluctuations and disorder averaging.

cond-mat.mes-hall↗

arXiv2014

Van der Waals forces and electron-electron interactions in two strained graphene layers

We evaluate the van der Waals (vdW) interaction energy at zero temperature between two undoped strained graphene layers separated by a finite distance. We consider the following three models for the anisotropic case: (a) where one of the two layers is uniaxially strained, (b) the two layers are strained in the same direction, and (c) one of the layers is strained in the perpendicular direction with respect to the other. We find that for all three models and given value of the electron-electron interaction coupling, the vdW interaction energy increases with increasing anisotropy. The effect is most striking for the case when both layers are strained in the same direction where we observe up to an order of magnitude increase in the strained relative to the unstrained case. We also investigate the effect of electron electron interaction renormalization in the region of large separation between the strained graphene layers. We find that the many-body renormalization contributions to the correlation energy are non negligible and the vdW interaction energy decreases as a function of increasing distance between the layers due to renormalization of the Fermi velocity, the anisotropy, and the effective interaction. Our analysis can be useful in designing novel graphene-based vdW heterostructures which, in recent times, has seen an upsurge in research activity.

cond-mat.mtrl-sci↗

arXiv2014

Photocarrier relaxation in two-dimensional semiconductors

Two-dimensional (2D) crystals of semiconducting transition metal dichalcogenides (TMD) absorb a large fraction of incident photons in the visible frequencies despite being atomically thin. It has been suggested that the strong absorption is due to the parallel band or "band nesting" effect and corresponding divergence in the joint density of states. Here, we show using photoluminescence excitation spectroscopy that the band nesting in mono- and bilayer MX$_2$ (M = Mo, W and X = S, Se) results in excitation-dependent characteristic relaxation pathways of the photoexcited carriers. Our experimental and simulation results reveal that photoexcited electron-hole pairs in the nesting region spontaneously separate in the $k$-space, relaxing towards immediate band extrema with opposite momentum. These effects imply that the loss of photocarriers due to direct exciton recombination is temporarily suppressed for excitation in resonance with band nesting. Our findings highlight the potential for efficient hot carrier collection using these materials as the absorbers in optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2014

Orbital symmetry fingerprints for magnetic adatoms in graphene

In this paper, we describe the formation of local resonances in graphene in the presence of magnetic adatoms containing localized orbitals of arbitrary symmetry, corresponding to any given angular momentum state. We show that quantum interference effects which are naturally inbuilt in the honeycomb lattice in combination with the specific orbital symmetry of the localized state lead to the formation of fingerprints in differential conductance curves. In the presence of Jahn-Teller distortion effects, which lift the orbital degeneracy of the adatoms, the orbital symmetries can lead to distinctive signatures in the local density of states. We show that those effects allow scanning tunneling probes to characterize adatoms and defects in graphene.

cond-mat.mes-hall↗

arXiv2014

Strain-induced gap modification in black phosphorus

The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from first-principles, we use the system symmetry to write down the effective low-energy Hamiltonian at the $Γ$ point. From numerical calculations and arguments based on the crystal structure of the material, we show that the deformation in the direction normal to the plane can be use to change the gap size and induce a semiconductor-metal transition.

cond-mat.mes-hall↗

arXiv2013

Electronic and plasmonic phenomena at graphene grain boundaries

Graphene, a two-dimensional honeycomb lattice of carbon atoms, is of great interest in (opto)electronics and plasmonics and can be obtained by means of diverse fabrication techniques, among which chemical vapor deposition (CVD) is one of the most promising for technological applications. The electronic and mechanical properties of CVD-grown graphene depend in large part on the characteristics of the grain boundaries. However, the physical properties of these grain boundaries remain challenging to characterize directly and conveniently. Here, we show that it is possible to visualize and investigate the grain boundaries in CVD-grown graphene using an infrared nano-imaging technique. We harness surface plasmons that are reflected and scattered by the graphene grain boundaries, thus causing plasmon interference. By recording and analyzing the interference patterns, we can map grain boundaries for a large area CVD-grown graphene film and probe the electronic properties of individual grain boundaries. Quantitative analysis reveals that grain boundaries form electronic barriers that obstruct both electrical transport and plasmon propagation. The effective width of these barriers (~10-20 nm) depends on the electronic screening and it is on the order of the Fermi wavelength of graphene. These results uncover a microscopic mechanism that is responsible for the low electron mobility observed in CVD-grown graphene, and suggest the possibility of using electronic barriers to realize tunable plasmon reflectors and phase retarders in future graphene-based plasmonic circuits.

cond-mat.mes-hall↗

arXiv2013

Excitonic Collapse in Semiconducting Transition Metal Dichalcogenides

Semiconducting transition metal dichalcogenides (STMDC) are two-dimensional (2D) crystals characterized by electron volt size band gaps, spin-orbit coupling (SOC), and d-orbital character of its valence and conduction bands. We show that these materials carry unique exciton quasiparticles (electron-hole bound states) with energy within the gap but which can ``collapse'' in the strong coupling regime by merging into the band structure continuum. The exciton collapse seems to be a generic effect in these 2D crystals.

cond-mat.mes-hall↗

arXiv2013

Donor and Acceptor Levels in Semiconducting Transition Metal Dichalcogenides

Density functional theory calculations are used to show that it is possible to dope semiconducting transition metal dichalcogenides (TMD) such as MoS$_2$ and WS$_2$ with electrons and/or holes either by chemical substitution or by adsorption on the sulfur layer. Notably, the activation energies of Lithium and Phosphorus, a shallow donor and a shallow acceptor, respectively, are smaller than 0.1 eV. Substitutional halogens are also proposed as alternative donors adequate for different temperature regimes. All dopants proposed result in very little lattice relaxation and, hence, are expected to lead to minor scattering of the charge carriers. Doped MoS$_2$ and WS$_2$ monolayers are extrinsic in a much wider temperature range than 3D semiconductors, making them superior for high temperature electronic and optoelectronic applications.

cond-mat.mes-hall↗

arXiv2013

Effective contact model for geometry-independent conductance calculations in graphene

A geometry-independent effective model for the contact self-energies is proposed to calculate the quantum conductance of patterned graphene devices using Green's functions. A Corbino disk, being the simplest device where the contacts can not be modeled as semi-infinite ribbons, is chosen to illustrate this approach. This system's symmetry allows an analytical solution against which numerical calculations on the lattice can be benchmarked. The effective model perfectly describes the conductance of Corbino disks at low-to-moderate energies, and is robust against the size of the annular device region, the number of atoms on the edge, external magnetic fields, or electronic disorder. The contact model considered here affords an expedite, flexible, and geometry-agnostic approach easily allows the consideration of device dimensions encompassing several million atoms, and realistic radial dimensions of a few hundreds of nanometers.

cond-mat.mes-hall↗

arXiv2013

Plasmonic Hot Spots in Triangular Tapered Graphene Microcrystals

Recently, plasmons in graphene have been observed experimentally using scattering scanning near-field optical microscopy. In this paper, we develop a simplified analytical approach to describe the behavior in triangular samples. Replacing Coulomb interaction by a short-range one reduces the problem to a Helmholtz equation, amenable to analytical treatment. We demonstrate that even with our simplifications, the system still exhibits the key features seen in the experiment.

cond-mat.mes-hall↗

arXiv2013

Origin of indirect optical transitions in few-layer MoS2, WS2 and WSe2

It has been well established that single layer MX2 (M=Mo,W and X=S,Se) are direct gap semiconductors with band edges coinciding at the K point in contrast to their indirect gap multilayer counterparts. In few-layer MX2, there are two valleys along the Γ-K line with similar energy. There is little understanding on which of the two valleys forms the conduction band minimum (CBM) in this thickness regime. We investigate the conduction band valley structure in few-layer MX2 by examining the temperature-dependent shift of indirect exciton PL. Hihgly anisotropic thermal expansion of the lattice and corresponding evolution of the band structure result in distinct peak shift for indirect transitions involving the K and Λ (midpoint along Γ-K) valleys. We identify the origin of the indirect emission and concurrently determine the relative energy of these valleys. Our results show that the two valleys compete in energy in few-layer WSe2.

cond-mat.mtrl-sci↗

arXiv2013

Origami-based spintronics in graphene

We show that periodically folded graphene sheets with enhanced spin-orbit interaction due to curvature effects can carry spin polarized currents and have gaps in the electronic spectrum in the presence of weak magnetic fields. Our results indicate that such origami-like structures can be used efficiently in spintronic applications.

cond-mat.mes-hall↗

arXiv2013

Band nesting and the optical response of two-dimensional semiconducting transition metal dichalcogenides

We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response due to the phenomenon of band nesting. The tendency towards band nesting is enhanced by the presence of van Hove singularities in the band structure of these materials. Given that 2D crystals are atomically thin and naturally transparent, our results show that it is possible to have strong photon-electron interactions even in 2D

cond-mat.mtrl-sci↗