arXiv subjects

Marcos G. Menezes

Publications and source records attributed to Marcos G. Menezes.

11 recordsLinked to original sources

arXiv2021

Unveiling the multi-level structure of midgap states in Sb-doped MoX$_2$ (X = S, Se, Te) monolayers

In this study, we use DFT calculations to investigate the electronic and structural properties of MoX$_2$ (X = S, Se, Te) monolayers doped with substitutional Sb atoms, with a central focus on the Sb(Mo) substitution. In MoS$_2$, we observe that this substitution is energetically favored under S rich conditions, where the S$_2$ gaseous phase is likely to be present. This result is compatible with a recent experimental observation in Sb-doped MoS$_2$ nanosheets grown by CVD. A similar behavior is found in MoSe$_2$, but in MoTe$_2$ the Sb(Mo) substitution is less likely to occur due to the possible absence of gaseous Te phases in experimental setups. In all cases, several impurity-induced states are found inside the band gap, with energies that span the entire gap. The Fermi energy is pinned a few tenths of eV above the top of the valence band, suggesting a predominant $p$-type behavior. The orbital nature of these states is investigated with projected and local density of states calculations, which reveal similarities to defect states induced by single Mo vacancies as well as their rehybridization with the $5s$ orbital from Sb. Additionally, we find that the band gap of the doped systems is increased in comparison with the pristine materials, in contrast with a previous calculation in Sb-doped MoS$_2$ that predicts a gap reduction with a different assignment of valence band and impurity levels. We discuss the similarities, discrepancies, and the limitations of both calculations. We also speculate possible reasons for the experimentally observed redshifts of the A and B excitons in the presence of the Sb dopants in MoS$_2$. We hope that these results spark future investigations on other aspects of the problem, particularly those concerning the effects of disorder and electron-hole interaction, and continue to reveal the potential of doped TMDCs for applications in optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2020

Electronic properties of substitutional impurities in graphene-like C$_2$N, $tg$-C$_3$N$_4$, and $hg$-C$_3$N$_4$

We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities; boron substitution on carbon sites (B(C)), carbon substitution on nitrogen sites (C(N)), nitrogen substitution on carbon sites (N(C)), and sulfur substitution on nitrogen sites (S(N)). From cohesive energy calculations, we find that the C(N) and B(C) substitutions are the most energetically favorable and induce small bond modifications in the vicinity of the impurity, while the S(N) induces strong lattice distortions. Though all of the studied impurities induce defect levels inside the band gap of these materials, their electronic properties are poles apart depending on the behavior of the impurity as an acceptor or a donor. It is also observed that acceptor (donor) wavefunctions are composed only of $σ$ ($π$) orbitals from the impurity itself and/or neighboring sites. Consequently, acceptor wavefunctions are directed towards the pores and donor wavefunctions are more extended throughout the neighboring atoms, a property that could further be explored to modify the interaction between these materials and adsorbates. Moreover, impurity properties display a strong site sensitivity and ground state binding energies ranging from $0.03$ to $1.13$ eV, thus offering an interesting route for tuning the optical properties of these materials. Finally, spin-polarized calculations reveal that all impurity configurations have a magnetic ground state that rises from the spin splitting of the impurity levels. In a few configurations, more than one impurity level can be found inside the gap and two of them could potentially be explored as two-level systems for single-photon emission, following similar proposals recently made on defect complexes on TMDCs.

cond-mat.mtrl-sci↗

arXiv2019

Layer breathing and shear modes in multilayer graphene: A DFT-vdW study

In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the lattice parameters, elastic constants and vibrational frequencies of low energy optical modes of graphite. Our results indicate that the vdW-DF1-optB88 functional has the best overall performance on the description of vibrational properties. Next, we use this functional to study the influence of the vdW interactions on the structural and vibrational properties of multilayer graphene. Specifically, we evaluate binding energies, interlayer distances and phonon frequencies of layer breathing and shear modes. We observe excellent agreement between our calculated results and available experimental data, which suggests that this functional has truly predictive power for layer-breathing and shear frequencies that have not been measured yet. This indicates that careful selected vdW functionals can describe interlayer bonding in graphene-related systems with good accuracy.

cond-mat.mes-hall↗

arXiv2017

Tight Binding Parametrization of Few-layer Black Phosphorus from First-Principles Calculations

We employ a tight-binding parametrization based on the Slater Koster model in order to fit the band structures of single-layer, bilayer and bulk black phosphorus obtained from first-principles calculations. We find that our model, which includes 9 or 17 parameters depending on whether overlap is included or not, reproduces quite well the ab-initio band structures over a wide energy range, especially the occupied bands. We also find that the inclusion of overlap parameters improves the quality of the fit for the conduction bands. On the other hand, hopping and on-site energies are consistent throughout the different systems, which is an indication that our model is suitable for calculations on multilayer black phosphorus and more complex situations in which first-principles calculations become prohibitive, such as disordered systems and heterostructures with a large lattice mismatch. We also discuss the limitations of the model and how the fit procedure can be improved for a more accurate description of bands in the vicinity of the Fermi energy.

cond-mat.mes-hall↗

arXiv2017

Donors in Ge as Qubits: Establishing Physical Attributes

Quantum electronic devices at the single impurity level demand an understanding of the physical attributes of dopants at an unprecedented accuracy. Germanium-based technologies have been developed recently, creating a necessity to adapt the latest theoretical tools to the unique electronic structure of this material. We investigate basic properties of donors in Ge which are not known experimentally, but are indispensable for qubit implementations. Our approach provides a description of the wavefunction at multiscale, associating microscopic information from Density Functional Theory and envelope functions from state of the art multivalley effective mass calculations, including a central cell correction designed to reproduce the energetics of all group V donor species (P, As, Sb and Bi). With this formalism, we predict the binding energies of negatively ionized donors (D- state). Furthermore, we investigate the signatures of buried donors to be expected from Scanning Tunneling Microscopy (STM). The naive assumption that attributes of donor electrons in other semiconductors may be extrapolated to Ge is shown to fail, similar to earlier attempts to recreate in Si qubits designed for GaAs. Our results suggest that the mature techniques available for qubit realizations may be adapted to germanium to some extent, but the peculiarities of the Ge band structure will demand new ideas for fabrication and control.

cond-mat.mes-hall↗

arXiv2015

Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired $σ$ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

cond-mat.mtrl-sci↗

arXiv2014

Ab initio quasiparticle bandstructure of ABA and ABC-stacked graphene trilayers

We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit the DFT and GW $π$ bands to a low energy tight-binding model, which is found to reproduce very well the observed features near the K point. The values of the extracted hopping parameters are reported and compared with available theoretical and experimental data. For both stackings, the self energy corrections lead to a renormalization of the Fermi velocity, an effect also observed in previous calculations on monolayer graphene. They also increase the separation between the higher energy bands, which is proportional to the nearest neighbor interlayer hopping parameter $γ_1$. Both features are brought to closer agreement with experiment through the self energy corrections. Finally, other effects, such as trigonal warping, electron-hole asymmetry and energy gaps are discussed in terms of the associated parameters.

cond-mat.mes-hall↗

arXiv2012

Half-metallicity induced by charge injection in hexagonal boron nitride clusters embedded in graphene

We study the electronic structure and magnetic properties of h-BN triangular clusters embedded in graphene supercells. We find that, depending on the sizes of the clusters and the graphene separation region between them, spin polarization can be induced through charge doping or can be observed even in the neutral state. For these cases, half-metallicity is observed for certain charged states, which are otherwise metallic. In these half-metallic states, the spin density is concentrated near the edges of the clusters, in analogy to the more common predictions for half-metals in zigzag graphene nanoribbons and h-BN/graphene intercalated nanoribbons. Since experimental realizations of h-BN domains in graphene have already been reported, these heterostructures can be suitable candidates for nanoelectronics and spintronics applications.

cond-mat.mes-hall↗

arXiv2010

Gap Opening by Asymmetric Doping in Graphene Bilayers

We study the energy gap opening in the electronic spectrum of graphene bilayers caused by asym- metric doping. Both substitutional impurities (boron acceptors and nitrogen donors) and adsorbed potassium donors are considered. The gap evolution with dopant concentration is compared to the situation in which the asymmetry between the layers is induced by an external electric field. The effects of adsorbed potassium are similar to that of an electric field, but substitutional impurities behave quite differently, showing smaller band gaps and a large sensitivity to disorder and sublattice occupation.

cond-mat.mes-hall↗

arXiv2010

Proposal for a single-molecule field-effect transistor for phonons

We propose a practical realization of a field-effect transistor for phonons. Our device is based on a single ionic polymeric molecule and it gives modulations as large as -25% in the thermal conductance for feasible temperatures and electric field magnitudes. Such effect can be achieved by reversibly switching the acoustic torsion mode into an optical mode through the coupling of an applied electric field to the dipole moments of the monomers. This device can pave the way to the future development of phononics at the nanoscale or molecular scale.

cond-mat.mes-hall↗

arXiv2010

Comment on "Wave-scattering formalism for thermal conductance in thin wires with surface disorder"

In their calculations based on the Landauer transport equation, Akguc and Gong [Phys. Rev. B 80, 195408 (2009)] obtained an expression for the heat conductance of a quantum wire valid in the ballistic regime and in the limit of vanishing temperature difference between reservoirs. Their result appears to be different from the one reported in the previous paper of Rego and Kirczenow [Phys. Rev. Lett. 81, 232 (1998)], which led them to argue that their new result was the correct one. We show here that, in fact, both results are correct since different definitions for the dilogarithm function were used in those papers. Hence, comparisons between these two results should be done with care.

cond-mat.mes-hall↗