arXiv subjects

Mahdi Ghorbani-Asl

Publications and source records attributed to Mahdi Ghorbani-Asl.

At least 19 recordsLinked to original sources

arXiv2026

Sonochemically Boosted Hydrogen Evolution Activity of Janus TMD Monolayers

2D electrocatalysts that enable hydrogen evolution at low overpotentials offer an attractive alternative to expensive platinum-based systems. Here, we report the growth of Janus transition metal dichalcogenide (TMD) monolayers (MLs), SeMoS and SeWS, on Au foils using chemical vapor deposition, and systematically compare their catalytic properties in the context of hydrogen evolution reaction (HER) with those of their parent TMDs. The Janus MLs exhibited significantly enhanced catalytic performance relative to the parent TMDs. Furthermore, these MLs on Au foils were subjected to sonochemical treatment in polar and non-polar solvents, in which the treatment with polar solvents led to a substantial improvement in the HER activity of Janus MLs. In particular, SeMoS MLs treated with water showed a low overpotential of ~63 mV, a Tafel slope of ~42 mV/dec, and an exchange current density of ~10$^{-3}$ mA cm$^{- 2}$, approaching that of platinum. Analyses indicate that enhanced electrocatalytic activity is associated with tensile strain induced by Au surface restructuring and the formation of defects in Janus MLs, as shown by experimental observations and by density functional theory calculations. The enhancement in catalytic performance due to sonochemical treatment emphasizes the importance of our results for developing novel catalytic systems for HER based on Janus 2D materials.

cond-mat.mtrl-sci↗

arXiv2026

Atomic-Scale Detection of Néel Vector Switching in the Single-Layer A-type Antiferromagnet Cr2S3-2D

The detection of Néel vector switching in a single-layer A-type antiferromagnet marks an important step toward functional two-dimensional spintronics. Here, Cr$_2$S$_3$-2D, grown on graphene on Ir(110), is established as a first single-layer A-type antiferromagnet. Spin-polarized scanning tunneling microscopy reveals hysteresis loops with a large switching field and a pronounced dependence on island size. X-ray magnetic circular dichroism at the Cr L$_{2,3}$ edges exhibits a tiny signal with a linear magnetic field dependence, consistent with a nearly compensated antiferromagnetic ground state and a Néel temperature of about 160 K. Quantitative analysis of the island-size dependence of the switching field, together with first principles calculations, indicates a slight imbalance between the magnetic moments of the two Cr planes of Cr$_2$S$_3$-2D when supported on a substrate. This imbalance results in a net magnetization for the A-type antiferromagnet, which enables the 180$^\circ$ rotation of the Néel vector. Moreover, Cr$_2$S$_3$-2D retains its magnetic properties after several days of exposure to air.

cond-mat.mes-hall↗

arXiv2026

Robust phonon engineering and symmetry-selective lattice dynamics in CrSBr$_{1-x}$Cl$_{x}$

Atomic substitution provides a controlled route to engineer lattice dynamics in low-symmetry two-dimensional materials. Here, by combining polarization-resolved Raman spectroscopy and first-principles calculations, we investigate the evolution of phonon characteristics in CrSBr$_{1-x}$Cl$_{x}$ ($0 \leq x \leq \sim 0.5$) upon partial substitution of Br with Cl atoms. Progressive Cl substitution of Br induces systematic shifts of parent CrSBr out-of-plane $A_\textrm{g}$ phonon modes and activates additional Raman features. These features persist across different polarization configurations and excitation energies, reflecting substitution-induced symmetry lowering and local lattice perturbations. Explicit supercell phonon calculations combined with Raman $Γ$-density-of-states simulations identify these features as symmetry-lowered descendants of parent modes arising from alloy disorder. Complementary strain-dependent calculations reveal that anisotropic lattice compression plays a key role in renormalizing Cr-S dominated phonons. Under near-resonant excitation, stimulated Raman scattering-like amplification remains observable with increasing Cl content, highlighting the resilience of anisotropic electron-phonon coupling in this system.

cond-mat.mtrl-sci↗

arXiv2025

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These effects seem particularly pronounced when the interface exhibits local order and near-perfect structural alignment, leading to the emergence of Moiré patterns. Using quantum mechanical density functional theory calculations, we propose a prototypical bilayer heterostructure composed of hexagonal boron nitride (hBN) and silicon carbide (SiC), characterized by a lattice mismatch of 18.77\% between their primitive unit cells. We find that the removal of boron atoms from specific lattice sites can convert the interlayer interaction from weak vdW coupling to robust localized silicon-nitrogen covalent bonding. Motivated by this, we study the binding of transition-metal adatoms and formulate design guidelines to enhance surface reactivity, thereby enabling the controlled isolation of single-metal atoms. Our machine-learning-assisted molecular dynamics simulations confirm both dynamical stability and metal anchoring feasibility at finite temperatures. Our results suggest the hBN/SiC heterostructure as a versatile platform for atomically precise transition-metal functionalization, having potential for next-generation catalytic energy-conversion technologies.

cond-mat.mtrl-sci↗

arXiv2025

Which chromium-sulfur compounds exist as 2D material?

Two-dimensional (2D) chromium-sulfides are synthesized by molecular beam epitaxy using graphene as a substrate. Structure characterization by employing scanning tunneling microscopy and low energy electron diffraction indicates that there are two 2D phases, Cr$_2$S$_3$-2D and Cr$_{2\frac{2}{3}}$S$_4$-2D, which have not been reported before. Cr$_{2\frac{2}{3}}$S$_4$-2D is related to bulk Cr$_5$S$_6$, but thinner than a bulk unit cell. For Cr$_2$S$_3$-2D, an even thinner material, no bulk counterpart exists. Both 2D materials are found to be structurally stable under ambient conditions and exhibit interesting electronic properties. Extensive first-principles calculations provide further insight into the electronic structure of these systems and indicate that they should be magnetic. Although single layers of CrS$_2$ were predicted to be stable by density functional theory calculations and reported in previous experimental studies, we were unable to synthesize CrS$_2$ under our range of experimental conditions.

cond-mat.mtrl-sci↗

arXiv2025

Defect migration and phase transformations in 2D iron chloride inside bilayer graphene

The intercalation of metal chlorides, and particularly iron chlorides, into graphitic carbon structures has recently received lots of attention, as it can not only protect this two-dimensional (2D) magnetic system from the effects of the environment, but also substantially alter the magnetic, electronic, and optical properties of both intercalant and host material. At the same time, the intercalation can result in the formation of structural defects, or defects can appear under external stimuli, which can affect materials performance. These aspects have received so far little attention in the dedicated experiments. In this study, we investigate the behavior of atomic-scale defects in iron chlorides intercalated into bilayer graphene (BLG) by using scanning transmission electron microscopy (STEM) and first-principles calculations. We observe transformations between the FeCl2 and FeCl3 phases and elucidate the role of defects in the transformations. Specifically, three types of defects are identified: Fe vacancies in FeCl2 domains, Fe adatoms and interstitials in FeCl3 domains, each exhibiting distinct dynamic behaviors. We also observed a crystalline phase with an unusual stoichiometry of Fe5Cl18 which has not been reported before. Our findings not only advance the understanding of intercalation mechanism of 2D materials but also highlight the profound impact of atomic-scale defects on their properties and potential technological applications.

cond-mat.mtrl-sci↗

arXiv2024

Probing the band splitting near the $Γ$ point in the van der Waals magnetic semiconductor CrSBr

This study investigates the electronic band structure of Chromium Sulfur Bromide (CrSBr) through comprehensive photoluminescence (PL) characterization. We clearly identify low-temperature optical transitions between two closely adjacent conduction-band states and two different valence-band states. The analysis of the PL data robustly unveils energy splittings, bandgaps and excitonic transitions across different thicknesses of CrSBr, ranging from monolayer to bulk. Temperature-dependent PL measurements elucidate the stability of the band splitting below the Néel temperature, suggesting that magnons coupled with excitons are responsible for the symmetry breaking and brightening of the transitions from the secondary conduction band minimum (CBM2) to the global valence band maximum (VBM1). Collectively, these results not only reveal band splitting in both the conduction and valence bands, but also point to an intricate interplay between the optical, electronic and magnetic properties of antiferromagnetic two-dimensional van der Waals crystals.

cond-mat.mes-hall↗

arXiv2023

Ferromagnetic interlayer coupling in CrSBr crystals irradiated by ions

Layered magnetic materials are becoming a major platform for future spin-based applications. Particularly the air-stable van der Waals compound CrSBr is attracting considerable interest due to its prominent magneto-transport and magneto-optical properties. In this work, we observe a transition from antiferromagnetic to ferromagnetic behavior in CrSBr crystals exposed to high-energy, non-magnetic ions. Already at moderate fluences, ion irradiation induces a remanent magnetization with hysteresis adapting to the easy-axis anisotropy of the pristine magnetic order up to a critical temperature of 110 K. Structure analysis of the irradiated crystals in conjunction with density functional theory calculations suggest that the displacement of constituent atoms due to collisions with ions and the formation of interstitials favors ferromagnetic order between the layers.

cond-mat.mtrl-sci↗

arXiv2023

Hydrogenic Spin-Valley states of the Bromine donor in 2H-MoTe$_2$

In semiconductors, the identification of doping atomic elements allowing to encode a qubit within spin states is of intense interest for quantum technologies. In transition metal dichalcogenides semiconductors, the strong spin-orbit coupling produces locked spin-valley states with expected long coherence time. Here we study the substitutional Bromine Br\textsubscript{Te} dopant in 2H-MoTe$_2$. Electron spin resonance measurements show that this dopant carries a spin with long-lived nanoseconds coherence time. Using scanning tunneling spectroscopy, we find that the hydrogenic wavefunctions associated with the dopant levels have characteristics spatial modulations that result from their hybridization to the \textbf{Q}-valleys of the conduction band. From a Fourier analysis of the conductance maps, we find that the amplitude and phase of the Fourier components change with energy according to the different irreducible representations of the impurity-site point-group symmetry. These results demonstrate that a dopant can inherit the locked spin-valley properties of the semiconductor and so exhibit long spin-coherence time.

cond-mat.mes-hall↗

arXiv2022

Atomic mechanisms of self-diffusion in amorphous silicon

Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radić, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on atomic mechanisms are performed. For this purpose two Stillinger-Weber-type potentials are employed, one strongly overestimates the SD coefficient, while the other leads to values much closer to the experimental data. By taking into account the individual squared displacements (or diffusion lengths) of atoms the diffusional and vibrational contributions to the total mean squared displacement can be determined separately. It is shown that the diffusional part is not directly correlated with the concentration of coordination defects. The time-dependent distribution of squared displacements of atoms indicates that in a-Si a well-defined elemental diffusion length does not exist, in contrast to SD in the crystalline Si. The analysis of atoms with large squared displacements reveals that the mechanisms of SD in a-Si are characterized by complex rearrangements of bonds or exchange of neighbors. These are mono- and bi-directional exchanges of neighbors and neighbor replacements. Exchanges or replacements may concern up to three neighbors and may occur in relatively short periods of some ps. Bi- or mono-directional exchange or replacement of one neighbor atom happen more frequently than processes including more neighbors. A comparison of results for the two interatomic potentials shows that an increased three-body parameter only slows down the migration, but does not change the migration mechanisms fundamentally.

cond-mat.mtrl-sci↗

arXiv2021

Data-driven quest for two-dimensional non-van der Waals materials

Two-dimensional (2D) materials are frequently associated with the sheets which form bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the computational search for new 2D systems, which predicted about 2000 exfoliable compounds. However, several representatives of a new type of non-vdW 2D systems, such as hematene or ilmenene, which have no layered 3D analogues, and which, unlike, e.g. silicene, do not need to strongly interact with the substrate to be stable, were recently manufactured. The family of non-vdW 2D materials is an attractive playground for data-driven high-throughput approaches as computational design principles are still missing. Here, we outline a new set of 8 binary and 20 ternary candidates by filtering the AFLOW-ICSD database according to the structural prototype of the first two template systems realized in experiment. All materials show a strong structural relaxation upon confinement to 2D which is essential to correctly estimate the bonding strength between facets. The oxidation state of the cations at the surface of the sheets is demonstrated to regulate the inter-facet binding energy with low oxidation states leading to weak bonding. We anticipate this descriptor to be highly useful to obtain novel 2D materials, providing clear guidelines for experiments. Our calculations further indicate that the materials exhibit a vast range of appealing electronic, optical and magnetic properties, which is expected to also make them attractive for potential applications particularly in spintronics.

cond-mat.mtrl-sci↗

arXiv2021

Chlorine doping of MoSe2 flakes by ion implantation

The efficient integration of transition metal dichalcogenides (TMDs) into the current electronic device technology requires mastering the techniques of effective tuning of their optoelectronic properties. Specifically, controllable doping is essential. For conventional bulk semiconductors, ion implantation is the most developed method offering stable and tunable doping. In this work, we demonstrate n-type doping in MoSe2 flakes realized by low-energy ion implantation of Cl+ ions followed by millisecond-range flash lamp annealing (FLA). We further show that FLA for 3 ms with a peak temperature of about 1000 °C is enough to recrystallize implanted MoSe2. The Cl distribution in few-layer-thick MoSe2 is measured by secondary ion mass spectrometry. An increase in the electron concentration with increasing Cl fluence is determined from the softening and red shift of the Raman-active A_1g phonon mode due to the Fano effect. The electrical measurements confirm the n-type doping of Cl-implanted MoSe2. A comparison of the results of our density functional theory calculations and experimental temperature-dependent micro-Raman spectroscopy data indicates that Cl atoms are incorporated into the atomic network of MoSe2 as substitutional donor impurities.

cond-mat.mtrl-sci↗

arXiv2021

Effect of Interfacial Defects on the Electronic Properties of MoS$_2$ Based Lateral T-H Heterophase Junctions

The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral heterojunctions. Structural defects have considerable effects on the properties of these 2D devices. In particular, the interfaces of two phases are often imperfect and may contain numerous vacancies created by phase engineering techniques, e.g. under the electron beam. Here, the transport behaviors of the heterojunctions in the existence of point defects are explored by means of first-principles calculations and non-equilibrium Green's function approach. While vacancies in semiconducting MoS$_{2}$ act as scattering centers, their presence at the interface improves the flow of the charge carriers. In the case of $V_{Mo}$, the current has been increased by two orders of magnitude in comparison to the perfect device. The enhancement of transmission was explained by changes in the electronic densities at the T-H interface, which open new transport channels for electron conduction.

physics.comp-ph↗

arXiv2021

Enhanced trion emission in monolayer MoSe2 by constructing a type-I van der Waals heterostructure

Trions, quasi-particles consisting of two electrons combined with one hole or of two holes with one electron, have recently been observed in transition metal dichalcogenides (TMDCs) and drawn increasing attention due to potential applications of these materials in light-emitting diodes, valleytronic devices as well as for being a testbed for understanding many-body phenomena. Therefore, it is important to enhance the trion emission and its stability. In this study, we construct a MoSe2/FePS3 van der Waals heterostructure (vdWH) with type-I band alignment, which allows for carriers injection from FePS3 to MoSe2. At low temperatures, the neutral exciton (X0) emission in this vdWH is almost completely suppressed. The ITrion/Ix0 intensity ratio increases from 0.44 in a single MoSe2 monolayer to 20 in this heterostructure with the trion charging state changing from negative in the monolayer to positive in the heterostructure. The optical pumping with circularly polarized light shows a 14% polarization for the trion emission in MoSe2/FePS3. Moreover, forming such type-I vdWH also gives rise to a 20-fold enhancement of the room temperature photoluminescence from monolayer MoSe2. Our results demonstrate a novel approach to convert excitons to trions in monolayer 2D TMDCs via interlayer doping effect using type-I band alignment in vdWH.

cond-mat.mtrl-sci↗

arXiv2019

Perforating freestanding molybdenum disulfide monolayers with highly charged ions

Porous single layer molybdenum disulfide (MoS$_2$) is a promising material for applications such as DNA sequencing and water desalination. In this work, we introduce irradiation with highly charged ions (HCIs) as a new technique to fabricate well-defined pores in MoS$_2$. Surprisingly, we find a linear increase of the pore creation efficiency over a broad range of potential energies. Comparison to atomistic simulations reveals the critical role of energy deposition from the ion to the material through electronic excitation in the defect creation process, and suggests an enrichment in molybdenum in the vicinity of the pore edges at least for ions with low potential energies. Analysis of the irradiated samples with atomic resolution scanning transmission electron microscopy reveals a clear dependence of the pore size on the potential energy of the projectiles, establishing irradiation with highly charged ions as an effective method to create pores with narrow size distributions and radii between ca. 0.3 and 3 nm.

cond-mat.mtrl-sci↗

arXiv2016

Nearly Free Electron States in MXenes

Using a set of first-principles calculations, we studied the electronic structures of two-dimensional transition metal carbides and nitrides, so called MXenes, functionalized with F, O, and OH. Our projected band structures and electron localization function analyses reveal the existence of nearly free electron (NFE) states in variety of MXenes. The NFE states are spatially located just outside the atomic structure of MXenes and are extended parallel to the surfaces. Moreover, we found that the OH-terminated MXenes offer the NFE states energetically close to the Fermi level. In particular, the NFE states in some of the OH-terminated MXenes, such as Ti2C(OH)2, Zr2C(OH)2, Zr2N(OH)2, Hf2C(OH)2, Hf2N(OH)2, Nb2C(OH)2, and Ta2C(OH)2, are partially occupied. This is in remarkable contrast to graphene, graphane, and MoS2, in which their NFE states are located far above the Fermi level and thus they are unoccupied. As a prototype of such systems, we investigated the electron transport properties of Hf2C(OH)2 and found that the NFE states in Hf2C(OH)2 provide almost perfect transmission channels without nuclear scattering for electron transport. Our results indicate that these systems might find applications in nanoelectronic devices. Our findings provide new insights into the unique electronic band structures of MXenes.

cond-mat.mtrl-sci↗

arXiv2013

Defect-induced conductivity anisotropy in MoS2 monolayers

Various types of defects in MoS2 monolayers and their influence on the electronic structure and transport properties have been studied using the Density-Functional based Tight-Binding method in conjunction with the Green's Function approach. Intrinsic defects in MoS2 monolayers significantly affect their electronic properties. Even at low concentration they considerably alter the quantum conductance. While the electron transport is practically isotropic in pristine MoS2, strong anisotropy is observed in the presence of defects. Localized mid-gap states are observed in semiconducting MoS2 that do not contribute to the conductivity but direction-dependent scatter the current, and that the conductivity is strongly reduced across line defects and selected grain boundary models.

cond-mat.mtrl-sci↗

arXiv2013

Electromechanics in MoS2 and WS2: nanotubes vs. monolayers

The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing strain through mechanical contacts is difficult for TMD monolayers, but state-of-the-art for TMD nanotubes. We show using density-functional theory that similar electromechanical properties as in monolayer and bulk TMDs are found for large diameter TMD single- (SWNT) and multi-walled nanotubes (MWNTs). The semiconductor-metal transition occurs at elongations of 16 %. We show that Raman spectroscopy is an excellent tool to determine the strain of the nanotubes and hence monitor the progress of that nanoelectromechanical experiment in situ. TMD MWNTs show twice the electric conductance compared to SWNTs, and each wall of the MWNTs contributes to the conductance proportional to its diameter.

cond-mat.mtrl-sci↗