arXiv subjects

Felipe Crasto de Lima

Publications and source records attributed to Felipe Crasto de Lima.

17 recordsLinked to original sources

arXiv2026

Controllable Quantum Spin Hall Phases in Bi$_2$Te$_3$-Family van der Waals Heterobilayers

The tunability and control of topological edge/surface states are crucial for the development of new device applications. In this work, by combining first-principles calculations and Wannier-based tight-binding methods, we show the emergence of quantum spin Hall phases in van der Waals heterostructures formed by stacking two trivial quintuple layers from the Bi$_2$Te$_3$ family. We demonstrate the tunability of the edge states under interlayer strain and external electric field effects, suggesting the possibility of switching topological edge states on/off by external control. Additionally, the quantum spin Hall edge channels remain robust against interlayer twist, highlighting their stability against external perturbations. Our results provide a new way to create and manipulate two-dimensional topological phases in systems based on Bi$_2$Te$_3$ family, which can be valuable for practical applications, such as topological field effect transistors and spintronic devices.

cond-mat.mtrl-sci↗

arXiv2026

Tunable Electronic and Transport Properties of Biphenylene via Fluorination and Disorder

Biphenylene (BPN) network is a newly synthesized 2D carbon allotrope hosting anisotropic Dirac electronic states. Here, we investigate how fluorination and correlated chemical disorder modify the electronic structure and charge transport of fluorinated biphenylene (F/BPN) using density functional theory, Wannier-based tight-biding Hamiltonian, and quantum transport simulations. We show that fluorination reshapes the transport response of BPN, producing concentration-dependent anisotropic conduction regimes. For pristine and ordered fluorinated systems, we identified the emergence of negative differential resistance (NDR) and a bias-induced inversion of the preferred transport direction, from armchair to zigzag and vice versa. In contrast, disorder suppresses the NDR, driving the system toward an approximately Ohmic transport regime. At high fluorine coverage, we further observed a nonmonotonic dependence of the armchair current on adatom concentration, which we attribute to the formation of correlated quasi-linear fluor conformation that promote armchair-oriented C-$π$ transport channels while simultaneously suppressing transport along the zigzag direction. Our results demonstrate that correlated fluorination can be used as an active mechanism to engineer electronic transport.

cond-mat.mtrl-sci↗

arXiv2026

Engineering Quantum Phases in Two Dimensions via Vacancy-Induced Electronic Reconstruction

Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects naturally combine both ingredients. Here, we demonstrate a general and material-independent mechanism by which atomic vacancies can induce topological phase transitions in two-dimensional semiconductors that are otherwise topologically trivial. Vacancies generate locally ordered dangling-bond states governed by well-defined hopping and spin-orbit interactions, while their spatial distribution and mutual coupling introduce long-range disorder. As vacancy concentration increases, the hybridization of these defect states forms an emergent electronic subspace that undergoes a topological transition. Using a tight-binding framework supported by large-scale density functional theory calculations, we show that this vacancy-induced electronic reconstruction can robustly stabilize quantum spin Hall, quantum anomalous Hall, and Weyl semimetal phases, depending on symmetry breaking and spin polarization. Our results establish vacancies not merely as perturbations, but as active design elements capable of transforming trivial insulators into topological quantum matter, opening realistic routes for defect-engineered topological devices.

cond-mat.mtrl-sci↗

arXiv2025

Interacting Virtual Topological Phases in Defect-Rich 2D Materials

We investigate the robustness of {\it virtual} topological states -- topological phases away from the Fermi energy -- against the electron-electron interaction and band filling. As a case study, we employ a realistic model to investigate the properties of vacancy-driven topological phases in transition metal dichalcogenides (TMDs) and establish a connection between the degree of localization of topological wave functions, the vacancy density, and the electron-electron interaction strength with the topological phase robustness. We demonstrate that electron-electron interactions play a crucial role in degrading topological phases thereby determining the validity of single-particle approximations for topological insulator phases. Our findings can be naturally extended to {\it virtual} topological phases of a wide range of materials.

cond-mat.mtrl-sci↗

arXiv2024

Reentrant topological phase in half-Heusler compounds

Half-Heusler compounds are known for their various compositions and multifunctional properties including topological phases. In this study, we investigate the topological classification of this class of materials based on the ordering of the $Γ_6$, $Γ_8$ states, and a previously overlooked $Γ_6^*$ state, during an adiabatic expansion process. Using first-principles calculations based on density functional theory, we observed that the non-trivial topology is governed by a three-band mechanism. We provide a simple model derived from $k\cdot p$ Hamiltonian that interprets the topological phase in half-Heusler systems. Additionally, we explore the robustness of the topological phase under tension and a new perspective on the topological nature of half-Heusler compounds.

cond-mat.mtrl-sci↗

arXiv2024

Unraveling the Spin-to-Charge Current Conversion Mechanism and Charge Transfer Dynamics at Interface of Graphene/WS$_2$ Heterostructures at Room Temperature

We report experimental investigations of spin-to-charge current conversion and charge transfer dynamics (CT) at the interface of graphene/WS$_2$ van der Waals heterostructure. Pure spin current was produced by the spin precession in the microwave-driven ferromagnetic resonance of a permalloy film (Py-Ni$_{81}$Fe$_{19}$) and injected into the graphene/WS$_2$ heterostructure through the spin pumping process. The observed spin-to-charge current conversion in the heterostructure is attributed to inverse Rashba-Edelstein effect (IREE) at the graphene/WS$_2$ interface. Interfacial CT dynamics in this heterostructure was investigated based on the framework of core-hole-clock (CHC) approach. The results obtained from spin pumping and CHC studies show that the spin-to-charge current conversion and charge transfer process are more efficient in the graphene/WS$_2$ heterostructure compared to isolated WS2 and graphene films. The results show that the presence of WS$_2$ flakes improves the current conversion efficiency. These experimental results are corroborated by density functional theory (DFT) calculations, which reveal (i) Rashba spin-orbit splitting of graphene orbitals and (ii) electronic coupling between graphene and WS$_2$ orbitals. This study provides valuable insights for optimizing the design and performance of spintronic devices.

cond-mat.mes-hall↗

arXiv2023

Electronic and spin transport in Bismuthene with magnetic impurities

Topological insulators have remained as candidates for future electronic devices since their first experimental realization in the past decade. The existence of topologically protected edge states could be exploited to generate a robust platform and develop quantum computers. In this work we explore the role of magnetic impurities in the transport properties of topological insulators, in particular, we study the effect on the edge states conductivity. By means of realistic $\it{ab}$ $\it{initio}$ calculations we simulate the interaction between magnetic adatoms and topological insulators, furthermore, our main goal is to obtain the transport properties for large samples as it would be possible to localize edge states at large scales.

cond-mat.mes-hall↗

arXiv2022

Nanoscale Structural and Electronic Properties of Cellulose/Graphene Interfaces

The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural, and electronic properties of the combined system, cellulose/functional element. In this work, we present a theoretical study of the nanocellulose/graphene interface (nCL/G) based on first-principles calculations. We find that the binding energies of both hydrophobic/G (nCL$^{\rm phob}$/G) and hydrophilic/G (nCL$^{\rm phil}$/G) interfaces are primarily dictated by the van der Waals interactions, and are comparable with that of their 2D interface counterparts. We verify that the energetic preference of nCL$^{\rm phob}$/G has been reinforced by the inclusion of an aqueous media via the implicit solvation model. Further structural characterization was carried out using a set of simulations of Carbon K-edge X-ray absorption spectra to identify and distinguish the key absorption features of the nCL$^{\rm phob}$/G and nCL$^{\rm phil}$/G interfaces. The electronic structure calculations reveal that the linear energy bands of graphene lie in the band gap of the nCL, sheet, while depletion/accumulation charge density regions are observed. We show that external agents, i.e. electric field and mechanical strain, allow for tunability of the Dirac cone and the charge density at the interface. The control/maintenance of the Dirac cone states in nCL/G is an important feature for the development of electronic devices based on cellulosic platforms.

cond-mat.mtrl-sci↗

arXiv2022

Vacancy localization effects on MX2 transition metal dichalcogenides: a systematic ab-initio study

Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify that chalcogen vacancies are always energetic favorable over the transition metal ones. However, for late transition metals Pd $4d$, and Pt $5d$ the metal vacancy are experimentally achievable, bringing up localized magnetic moments within the semiconducting matrix. By quantifying the localization of the chalcogen vacancy states we evidentiate that it rules the intra- and inter-vacancy interactions that establish both the number of vacancy states neatly lying within the semiconducting gap, as well as its electronic dispersion and SOC splitting. Combining different vacancies and phase variability 1T and 1H of the explored systems allow us to construct a guiding picture for the vacancy states localization.

cond-mat.mtrl-sci↗

arXiv2022

The role of functional thiolated molecules on the enhanced electronic transport of interconnected MoS$_2$ nanostructures

Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion on the microscopic mechanisms behind the beneficial effects of functionalization is still missing. Here, by first-principles calculations based on density functional theory, we investigate the effects on the electronic properties of interconnected MoS$_2$ model flakes systems upon functionalization with different thiol molecule linkers, namely thiophenol, 1,4-benzenedithiol, 1,2-ethanedithiol, and 1,3-propanedithiol. The bonding of benzene- and ethanedithiol bridging adjacent armchair MoS$_2$ nanoflakes leads to electronic states just above or at the Fermi level, thus forming a molecular channel for electronic transport between flakes. In addition, the molecular linker reduces the potential barrier for thermally activated hopping between neighboring flakes, improving the conductivity as verified in experiments. The comprehension of such mechanisms helps in future developments of solution-processed layered materials for use on 2D electronic devices.

cond-mat.mtrl-sci↗

arXiv2022

Identifying the fingerprints of topological states by tuning magnetoresistance in a semimetal: the case of topological half-Heusler Pt1-xAuxLuSb

Topological materials often exhibit remarkably linear, non-saturating magnetoresistance (LMR), which is both of scientific and technological importance. However, the role of topologically non-trivial states in the emergence of such a behaviour has eluded clear demonstration in experiments. Here, by reducing the coupling between the topological surface states (TSS) and the bulk carriers we controllably tune the LMR behavior in Pt1-xAuxLuSb into distinct plateaus in Hall resistance, which we show arise from a quantum Hall phase. This allowed us to reveal how smearing of the Landau levels, which otherwise give rise to a quantum Hall phase, results in an LMR behavior due to strong interaction between the TSS with a positive g-factor and the bulk carriers. We establish that controlling the coupling strength between the surface and the bulk carriers in topological materials can bring about dramatic changes in their magnetotransport behavior. In addition, our work outlines a strategy to reveal macroscopic physical observables of TSS in compounds with a semi-metallic bulk band structure, as is the case in multi-functional Heusler compounds, thereby opening up opportunities for their utilization in hybrid quantum structures.

cond-mat.mtrl-sci↗

arXiv2021

Electronic properties of the Weyl semimetals Co$_2$MnX (X=Si, Ge, Sn)

Using first-principles electronic structure calculations, we show that ferromagnetic Heusler compounds Co$_2$MnX (X= Si, Ge, Sn) present non-trivial topological characteristics and belong to the category of Weyl semimetals. These materials exhibit two topologically interesting band crossings near the Fermi level. These band crossings have complex 3D geometries in the Brillouin zone and are characterized by non-trivial topology as Hopf links and chain-like nodal lines, that are protected by the perpendicular mirror planes. The spin-orbit interaction split these nodal lines into several zero-dimensional Weyl band crossings. Unlike previously known topologically non-trivial Heusler materials, these majority-spin band crossings lie in the band gap of minority spin bands, potentially facilitating its experimental realization.

cond-mat.mtrl-sci↗

arXiv2021

Unveiling the dopant segregation effect at hematite interfaces

Understanding the effects of atomic structure modification in hematite photoanodes is essential for the rational design of high-efficiency functionalizations. Recently it was found that interface modification with Sn/Sb segregates considerably increases hematite photocatalytic efficiency. However, the understanding of the different electronic effects of these modifications at the atomic level is still lacking. This letter describes the segregation effects of two different dopants-Sn and Sb-on both the solid-solid (grain-boundaries) and solid-liquid interfaces (surfaces) of hematite. Within an ab-initio approach, we quantitatively extract the potential barrier reduction on polycrystalline interfaces due to the dopant, which causes an increase in the inter-grain electron transport. Concomitantly, the dopants' segregation on hematite surfaces results in a decrease of the oxygen vacancy formation energy. Such vacancies lead to the experimentally observed rise of the flat-band potential. The comprehension of the electronic effects of dopants on both types of interfaces explains the experimental peak efficiency of interface-modified hematite with dopant segregates, also enabling the control and design of interfaces for different higher-efficiency applications.

cond-mat.mtrl-sci↗

arXiv2020

Simulation of XANES spectroscopy and the calculation of total energies for N-heterocyclic carbenes on Au(111)

It has recently been demonstrated that N-heterocyclic carbenes (NHCs) form self-assembled monolayers (SAMs) on metal surfaces. Consequently, it is important to both characterize and understand their binding modes to fully exploit NHCs in functional surface systems. To assist with this effort, we have performed {\it first-principles} total energy calculations for NHCs on Au(111) and simulations of X-ray absorption near edge structure (XANES). The NHCs we have considered are N,N-dimethyl-, N,N-diethyl-, N,N-diisopropylbenzimidazolylidene ($^B$NHC$^X$, with X=Me, Et, and iPr, respectively) and the bis-$^B$NHC$^X$ complexes with Au derived from these molecules. We present a comprehensive analysis of the energetic stability of both the $^B$NHC$^X$ and the complexes on Au(111) and, for the former, examine the role of the wing group in determining the attachment geometry. Further structural characterization is performed by calculating the nitrogen K-edge X-ray absorption spectra. Our simulated XANES results give insight into (i) the relationship between the $^B$NHC$^X$/Au geometry and the N($1s$) $\rightarrow$ $π^\ast/σ^\ast$, pre-edge/near-edge, absorption intensities, and (ii) the contributions of the molecular deformation and molecule-surface electronic interaction to the XANES spectrum. Our simulations are compared with recent experimental results.

cond-mat.mtrl-sci↗

arXiv2019

Orbital pseudospin-momentum locking in two-dimensional chiral borophene

Recently, orbital-textures have been found in Rashba and topological insulator (TI) surface states as a result of the spin-orbit coupling (SOC). Here, we predict a $p_x/p_y$ orbital texture, in linear dispersive Dirac bands, arising at the K/K' points of $χ$-$h_0$ borophene chiral monolayer. Combining first-principles calculations with effective hamiltonians, we show that the orbital pseudospin has its direction locked with the momentum in a similar way as TIs' spin-textures. Additionally, considering a layer pseudospin degree of freedom, this lattice allows stackings of layers with equivalent or opposite chiralities. In turn, we show a control of the orbital textures and layer localization through the designed stacking and external electric field. For instance, for the opposite chirality stacking, the electric field allows for an on/off switch of the orbital-textured Dirac cone.

cond-mat.mes-hall↗

arXiv2019

Weak antilocalization in quasi-two-dimensional electronic states of epitaxial LuSb thin films

Observation of large non-saturating magnetoresistance in rare-earth monopnictides has raised enormous interest in understanding the role of its electronic structure. Here, by a combination of molecular-beam epitaxy, low-temperature transport, angle-resolved photoemssion spectroscopy, and hybrid density functional theory we have unveiled the bandstructure of LuSb, where electron-hole compensation is identified as a mechanism responsible for large magnetoresistance in this topologically trivial compound. In contrast to bulk single crystal analogues, quasi-two-dimensional behavior is observed in our thin films for both electron and holelike carriers, indicative of dimensional confinement of the electronic states. Introduction of defects through growth parameter tuning results in the appearance of quantum interference effects at low temperatures, which has allowed us to identify the dominant inelastic scattering processes and elucidate the role of spin-orbit coupling. Our findings open up new possibilities of band structure engineering and control of transport properties in rare-earth monopnictides via epitaxial synthesis.

cond-mat.mtrl-sci↗

arXiv2018

Large Disparity Between Optical and Fundamental Band Gaps in Layered In2Se3

In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued its characterization over the years, with reported band gaps varying in an unacceptable range of 1 eV. Using first-principles calculations based on density functional theory and the HSE06 hybrid functional, we investigated the structural and electronic properties of four layered phases of In$_2$Se$_3$, addressing their relative stability and the nature of their fundamental band gaps, i.e., direct {\em versus} indirect. Our results show large disparities between fundamental and optical gaps. The absorption coefficients are found to be as high as that in direct-gap III-V semiconductors. The band alignment with respect to conventional semiconductors indicate a tendency to $n$-type conductivity, explaining recent experimental observations.

cond-mat.mtrl-sci↗