Elena Voloshina

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• Dr. habil.
• Scientific Advisor (permanent) at Rudjer Boskovic Institute

he present paper considers the application of the method of the near-edge X-ray absorption spectroscopy (NEXAFS) for the investigation of the graphene-based systems (from free-standing graphene to the metal-intercalation-like systems). The NEXAFS spectra for the selected systems are calculated in the framework of the approach, which includes the ef...

Existence of the sp-d hybridization of the valence band states of the fcc Ca and Sr in the vicinity of the Fermi level indicates that their electronic wave function can have a multireference (MR) character. We performed a wave-function-based correlation treatment for these materials by means of the method of increments. As opposed to the single-ref...

This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of the "weakly" and "strongly" bonded graphene on Al(111) and Ni(111) are considered, where the Dirac cone is preserved or fully destroyed, res...

The elegant approach on the synthesis of graphene on the strong ferromagnetic material Mn5Ge3 is proposed via intercalation of Mn in the graphene-Ge(111) interface. According to the DFT calculations, graphene in this strongly interacting system demonstrates the large exchange splitting of the graphene-derived π band. In this case only spin-up elect...

Presently a lot of efforts are devoted to the investigation of new two-dimensional magnetic materials, which are considered as promising for the realization of the future electronics and spintronics devices. However, the utilization of these materials in different junctions requires complicated processing that in many cases leads to unwanted parasi...

Two-dimensional planar antiferromagnets on the basis of transition metal phosphorus trichalcogenides (MPX3) have recently attracted much attention owing to the possibility of exfoliating these materials and potentially implementing them in spintronic heterostructures. For the purpose of designing particular interfaces with graphene or other two-dim...

Here, we present systematic, realistic large-scale DFT studies of different layered systems combining MoS2 and graphene layers on ferromagnetic Co(0001). In order to correctly describe the complete set of experimental data (observed p-doping of a graphene layer), we considered large-scale epitaxial systems corresponding to the respective periodicit...

The growth and electronic structure of bilayer graphene (gr) on different substrates have attracted a lot of attention in the last years owing to the possibility of tuning the band gap in the electronic spectrum for the graphene π states around the K point. In the present study, the electronic structure of single- and double-layer graphene on Rh(11...

The electronic and magnetic properties of the interface formed between graphene and the multiferroic van der Waals material CuCrP2S6 are studied using X-ray spectromicroscopy, accompanied by DFT calculations. These results demonstrate the free-standing character of slightly p–doped graphene, protecting the underlying materials from the environment,...

Recently, several experimental works have appeared in the literature where induced magnetism in single- and few-layer graphene (SL-gr and FL-gr) interfaced with layered van der Waals materials was investigated via the application of the anomalous Hall effect (AHE). In most of these works, it is suggested that the observation of the AHE in such syst...

The electronic structure of high-quality van der Waals multiferroic CuCrP$_2$S6 crystals was investigated applying photoelectron spectroscopy methods in combination with DFT analysis. Using X-ray photoelectron and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy at the Cu L2,3 and Cr L2,3 absorption edges we determine the charge stat...

The electronic structure of high-quality van der Waals multiferroic CuCrP2S6 crystals was investigated by applying photoelectron spectroscopy methods in combination with DFT analysis. Using X-ray photoelectron and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy at the Cu L2,3 and Cr L2,3 absorption edges, we determine the charge sta...

In response to the global demand for sustainable energy solutions, the quest for stable and cost‐effective hydrogen production has garnered significant attention in recent decades. Here, the emergence of layered metal phosphorus trichalcogenides (MPX3, M: transition metal, X: chalcogen) materials and their two‐dimensional counterparts with customiz...

Recently layered antiferromagnetic materials with different magnetic orderings attract increased attention. It was found that these properties can be preserved down to the monolayer limit opening large perspectives for their applications in (opto)spintronics and sensing, however, lacking the experimental results on electronic structure studies. Her...

Quaternary kesterite-type (KS) compounds have attracted worldwide attention from the scientific community as promising materials for solar cells. On the route to optimizing their performance, the effect of stress and strain constitutes a critical factor when it comes to thin film applications. Following a recent theoretical study, we report here jo...

The recent progress in the studies of 2D materials placed in front many experimental and theoretical works on the interesting class of materials, the so-called transition metal phosphorus trichalcogenides with structural formula MPX3 (M: transition metal, X: chalcogen). Here, the diversity in the M/X combination opens the possibility to tune the el...

The state-of-the-art density functional theory approach was used to study the structural and electronic properties of pristine and defective MnPX3 monolayers as well as their activity toward water and hydrogen evolution reaction (HER) catalytic performance. The adsorption behavior of H2O on a pristine MnPX3 structure is of physisorption nature, whe...

Semiconductors with bandgaps and edges corresponding to the solar energy spectrum are found to be suitable for the water splitting applications using photoelectrochemical reactions. However, many present-day materials used in these applications do not have high stability and/or high effectiveness over the complete sunlight spectral range. The recen...

The growth of a high-quality complete graphene layer is successfully achieved for Ir(111) and Ru(0001) substrates using liquid ethanol as a precursor. Metallic substrates, which are cleaned in ultra-high vacuum conditions, were ex-situ immersed in liquid ethanol followed by the controlled in situ thermal annealing. The process of graphene formation...

The integration of graphene in spintronics applications requires its close contact with ferromagnetic materials, promoting effective spin injection. At the same time, the linear energy vs wave-vector dependence for the charge carriers in the vicinity of the Fermi level for graphene has to be conserved. Here, motivated by recent theoretical predicti...

The electronic structure of a wide bandgap van der Waals antiferromagnetic material CoPS3 (transition metal phosphorus trichalcogenide) is studied using angle-resolved photoelectron spectroscopy at room temperature which is well above the T_N transition temperature for this compound. The observed dispersion of the electronic states in the valence b...

The electronic structure of the alloyed transition-metal phosphorus trichalcogenide van der Waals Fe1–xNixPS3 compounds is studied using X-ray absorption spectroscopy and resonant photoelectron spectroscopy combined with intensive density functional theory calculations. Our systematic spectroscopic and theoretical data demonstrate the strong locali...

Large-scale high-quality van der Waals CoPS3 single crystals are synthesized using a chemical vapor transport (CVT) method. The crystallographic structure and electronic properties of this layered material are systematically studied using different spectroscopic methods (XPS, NEXAFS, and resonant photoelectron spectroscopy) accompanied by density f...

The interaction of high-quality transition metal trichalcogenides (TMTs) single crystals FePX3 (X: S, Se) with water molecules is studied using near-edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectroscopy (XPS) in a wide range of temperature and partial pressure of H2O. The physisorption nature of interaction between H2O...

The interaction of high-quality transition metal trichalcogenides (TMTs) single crystals FePX3 (X: S, Se) with water molecules is studied using near-edge x-ray absorption fine structure (NEXAFS) and x-ray photoelectron spectroscopy (XPS) in a wide range of temperature and partial pressure of H2O. The physisorption nature of interaction between H2O...

The world of semiconductors has drastically improved the lifestyle due to its versatile applications. The demand for new efficient semiconductors is increasing day by day, giving birth to the idea of new synthesis methods. Here, the importance of semiconductor eutectic materials has been presented, as one of the potential candidates for solar based...

The stability and electronic structure of the possible Janus phase for the representative example of transition metal trichalcogenide FePS1.5Se1.5 crystals are studied and discussed. The respective stoichiometric layered parent (FePS3 and FePSe3) and mixed (FePS1.5Se1.5) compounds are successfully synthesized, and our experimental data confirm the...

The effect of the rare‐earth (RE) metals (La and Yb) intercalation on the electronic and magnetic properties of the graphene/Ni(111) interface is studied using state‐of‐the‐art density functional theory calculations. In both systems, the intercalation of RE leads to the dramatic decrease of the magnetic moments of the Ni‐interface atoms and to the...

Presently a lot of efforts are devoted to the investigation of new two-dimensional magnetic materials, which are considered as promising for the realization of the future electronics and spintronics devices. However, the utilization of these materials in different junctions requires complicated processing that in many cases leads to unwanted parasi...

The effect of Y intercalation on the atomic, electronic, and magnetic properties of the graphene/Co(0001) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene/Y/Co(0001) interface are considered: (i) graphene/Y/Co(0001), (ii) graphene/1ML-YCo2/Co(0001), and (iii) graphene/bu...

A broad family of the nowadays studied low-dimensional systems, including 2D materials , demonstrate many fascinating properties, which however depend on the atomic composition as well as on the system dimensionality. Therefore, the studies of the electronic correlation effects in the new 2D materials is of paramount importance for the understandin...

The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX$_3$ (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen vacancies play a minor role on the electronic structure of CrPX$_3$ in the vicinity of the Fermi level leading...

The electronic and magnetic properties of pristine CrPSe$_3$ and mixed Cr$_{1\textrm{-}x}$M$_x$PSe$_3$ (M = Zn, Cd, Hg) monolayers were studied using density functional theory including an on-site Coulomb term (DFT$+U$) and tight-binding approach (TBA). While pristine CrPSe$_3$ monolayer has an antiferromagnetic (AFM) ground state, its alloying wit...

Recent studies reported on the synthesis and characterization of several bulk crystals of layered metal triselenophosphites MPSe$_3$ (M = transition metals). In these works characterization was performed via a combination of different bulk- and surface-sensitive experimental methods accompanied by DFT calculations. However, the critical examination...

The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene-Mn-Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable config...

Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se). The calculated interlayer cleavage energies of MnPX$_3$ monolayers indicate the energetic possibility to be exfo...

Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and magnetic properties of graphene on ferromagnetic Ni(111) layer via intercalation of halogen atoms (X = F, Cl, Br)...

The electronic structure of the natural topological semimetal Co$_3$Sn$_2$S$_2$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES). Although, the significant increase of the Co\,$3d$ valence band emission is observed at the Co\,$2p$ absorption edge in the ResPES experiments,...

A broad family of the nowadays studied low-dimensional systems, including 2D materials, demonstrate many fascinating properties, which however depend on the atomic composition as well as on the system dimensionality. Therefore, the studies of the electronic correlation effects in the new 2D materials is of paramount importance for the understanding...

The intercalation of different species in graphene-metal interfaces is widely used to stabilise the artificial phases of different materials. However, formation of the surface alloys upon the guest-metal intercalation is still an open question, which is very important for the fabrication of graphene-based interfaces with desired properties. Here, t...

Layered transition metal trichalcogenides MPX$_3$ (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX$_3$ are the most promising ones due to the match their electronic structures for the oxygen and hydrogen evolution r...

The electronic structure of high-quality van der Waals NiPS$_3$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT) approach. The experimental spectroscopic methods, being element specific, allow to discriminate between atomi...

Anionic lithium-containing species were predicted to impact ionic liquid-based electrochemical applications but have hitherto never been isolated from ionic liquid systems. Here, we report the first representatives of this class of compounds, ino-chloridolithates, comprising [LiCl2]− and [Li2Cl3]− polyanions from ionothermal reactions. Such compoun...

Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work, the modification of the electronic and magnetic properties of graphene on ferromagnetic Ni(111) layer via intercalation of halogen atoms (X = F, Cl, Br...

Layered transition metal trichalcogenides MPX3 (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX3 are the most promising ones because their electronic structures, band gaps and positions of the valence and conduction...

Recently Gao et al. (Sci. Adv. 2021; 7: eabg7054, 23 July 2021) reported on the experimental demonstration of the graphene-mediated magnetic exchange coupling between nickel (Ni) nanomagnets and further suggesting that prepared graphene/Ni-nano-islands heterostructure exhibits ideal two-dimensional ferromagnetism with Curie temperature up to 80 K....

Stacked 2D Materials Stacked two-dimensional materials are achieved and analyzed in a surface science approach: Hexagonal boron nitride (h-BN) is formed on Pt(111) by the thermal decomposition of molecular precursor ammonia borane. A temporary Pt film deposited on h-BN serves as the platform for subsequent graphene growth using ethylene. The interc...

In the studies presented here, the subsequent growth of graphene on hexagonal boron nitride (h‐BN) is achieved by the thermal decomposition of molecular precursors and the catalytic assistance of metal substrates. The epitaxial growth of h‐BN on Pt(111) is followed by the deposition of a temporary Pt film that acts as a catalyst for the fabrication...

Using density functional theory (DFT) calculations and angle-resolved photoemission spectroscopy (ARPES) the structural and electronic properties of graphene on the surface and subsurface Co-Ir alloy are investigated upon the intercalation of Co in graphene/Ir(111). It is found computationally that the interaction strength between graphene and subs...

The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX3 (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen vacancies play a minor role on the electronic structure of CrPX3 in the vicinity of the Fermi level leading to the...

The electronic structure of high-quality van der Waals NiPS3 crystals was studied using near-edge X-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT) approach. The experimental spectroscopic methods, being element specific, allow one to discriminate between atom...

The intercalation of different species in graphene–metal interfaces is widely used to stabilize the artificial phases of different materials, which in some cases leads to the formation of the surface alloys between atoms of the guest metal and the substrate. Here, the interfaces of graphene with Ru(0001) and Ir(111) were modified using intercalatio...

The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene-Mn-Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable config...

The electronic and magnetic properties of pristine CrPSe3 and mixed CrMxPSe3 (M = Zn, Cd, Hg) monolayers are studied using density functional theory including an on‐site Coulomb term (density functional theory (DFT) +U) and tight‐binding approach. While pristine CrPSe3 monolayer has an antiferromagnetic ground state, its alloying with MPSe3 may giv...

The recent discovery of the ability to perform direct epitaxial growth of graphene layers on semiconductor Ge surfaces led to the huge interest to this topic. One of the reasons for this interest is the chance to overcome several present-day drawbacks on the way of the graphene integration in the modern semiconductor technology. The other one is co...

Recent studies reported on the synthesis and characterization of several bulk crystals of layered metal triselenophosphites MPSe3 (M = transition metals). In these works characterization was performed via a combination of different bulk- and surface-sensitive experimental methods accompanied by DFT calculations. However, the critical examination of...

The recent discovery of the ability to perform direct epitaxial growth of graphene layers on semiconductor Ge surfaces led to the huge interest to this topic. One of the reasons for this interest is the chance to overcome several present-day drawbacks on the way of the graphene integration in the modern semiconductor technology. The other one is co...

The modification of graphene band structure, in particular via induced spin-orbit coupling, is currently a great challenge for the scientific community from both a fundamental and applied point of view. Here, we investigate the modification of the electronic structure of graphene (gr) initially adsorbed on Ir(111) via intercalation of one monolayer...

Based on density functional theory (DFT), we performed first-principles studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenides MnPX3 (X = S and Se). The calculated interlayer cleavage energies of the MnPX3 monolayers indicate the energetic possibility to be ex...

Silicon nanoribbons – one dimensional silicon structures with a pentagonal atomic structure and mixed sp²- and sp³-hybridisation – grow on Ag(110) upon deposition of silicon. These nanostructures are viewed as promising candidates for modern day electronics as they are comprised of the same element as today’s semiconductor devices. Even though they...

An elegant approach on the synthesis of graphene on the strong ferromagnetic (FM) material Mn$_5$Ge$_3$ is proposed via intercalation of Mn in the graphene-Ge(111) interface. According to the DFT calculations, graphene in this strongly interacting system demonstrates the large exchange splitting of the graphene-derived $\pi$ band. In this case only...

Near-ambient pressure XPS and STM experiments are performed to study the intercalation of oxygen and nitrogen at different partial gas pressures and different temperatures in the graphene/Ni/Ir(111) system of different morphologies. We performed detailed experiments on the investigation of the chemical state and topography of graphene, before and a...

Near-ambient pressure XPS and STM experiments are performed to study the intercalation of oxygen and nitrogen at different partial gas pressures and different temperatures in the graphene/Ni/Ir(111) system of different morphologies. We performed detailed experiments on the investigation of the chemical state and topography of graphene before and af...

Experimental and theoretical studies of manganese deposition on graphene/Ni(111) shows that a thin ferromagnetic Ni3Mn layer, which is protected by the graphene overlayer, is formed upon Mn intercalation. The electronic bands of graphene are affected by Ni3Mn interlayer formation through a slight reduction of n-type doping compared to graphene/Ni(1...

Experimental and theoretical studies of manganese deposition on graphene/Ni(111) shows that a thin ferromagnetic Ni3Mn layer, which is protected by the graphene overlayer, is formed upon Mn intercalation. The electronic bands of graphene are affected by Ni3Mn interlayer formation through a slight reduction of n-type doping compared to graphene/Ni(1...

The interaction of water with the basal plane (0001) of α-Fe2O3 (hematite) is a fundamental and challenging topic in the fields of surface science and earth science. Despite intensive investigations, many issues remain still unclear especially due to the lack of direct spectroscopic evidence. Here, water adsorption on the pristine Fe-terminated α-F...

The correct modeling of graphene‐metal interfaces is crucial for the description of different properties of these systems. In article number 1800063, Elena Voloshina and Yuriy Dedkov present large‐scale super‐cell calculations used for the description of electronic and spin structures of different graphene/high‐Z‐metal systems. This study criticall...

Graphene, as a material with a small intrinsic spin-orbit interaction of approximately 1 µeV, has a limited application in spintronics. Adsorption of graphene on the surfaces of heavy-metals was proposed to induce the strong spin-splitting of the graphene π bands either via Rashba effect or due to the induced spin-orbit effects via hybridization of...

Graphene, as a material with a small intrinsic spin-orbit interaction of approximately 1 $\mu$eV, has a limited application in spintronics. Adsorption of graphene on the surfaces of heavy-metals was proposed to induce the strong spin-splitting of the graphene $\pi$-bands either via Rashba effect or due to the induced spin-orbit effects via hybridiz...

The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are investigated on the local (nm) and macro (from $\mu\mathrm{m}$ to mm) scales via a combination of different microscopic a...

The electronic properties of graphene can be efficiently altered upon interaction with the underlying substrate resulting in a dramatic change of charge carrier behavior. Here, the evolution of the local electronic properties of epitaxial graphene on a metal upon the controlled formation of multilayers, which are produced by intercalation of atomic...

The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are investigated on the local (nm) and macro (from $\mu\mathrm{m}$ to mm) scales via a combination of different microscopic a...

Intercalation of different species under graphene on metals is an effective way to tailor electronic properties of these systems. Here we present the successful intercalation of metallic (Cu) and gaseous (oxygen) specimens underneath graphene on Ir(111) and Ru(0001), respectively, that allows to change the charge state of graphene as well as to mod...

Graphene, a single layer of 𝑠𝑝2 hybridized carbon atoms arranged in a honeycomb lattice, is a subject of enormous number of recent theoretical and experimental studies. As a pure 2D material it was proposed for many applications, starting from the protective layer for metals and semiconductors, till its applications in nanoelectronics, where its un...

The direct growth of graphene on semiconducting or insulating substrates might help to overcome main drawbacks of metal-based synthesis, like metal-atom contaminations of graphene, transfer issues, etc. Here we present the growth of graphene on n-doped semiconducting Ge(110) by using an atomic carbon source and the study of the structural and elect...

The direct growth of graphene on semiconducting or insulating substrates might help to overcome main drawbacks of metal-based synthesis, like metal-atom contaminations of graphene, transfer issues, etc. Here we present the growth of graphene on n-doped semiconducting Ge(110) by using an atomic carbon source and the study of the structural and elect...

We report the preparation of the interface between graphene and the strong Rashba-split BiAg2 surface alloy and investigatigation of its structure as well as the electronic properties by means of scanning tunneling microscopy/spectroscopy and density functional theory calculations. Upon evaluation of the quasiparticle interference patterns the unpe...

Recently a paper of Klimovskikh et al. was published presenting experimental and theoretical analysis of the graphene/Pb/Pt(111) system. The authors investigate the crystallographic and electronic structure of this graphene-based system by means of LEED, ARPES, and spin-resolved PES of the graphene $\pi$ states in the vicinity of the Dirac point of...

Recently a paper of Klimovskikh et al. was published presenting experimental and theoretical analysis of the graphene/Pb/Pt(111) system. The authors investigate the crystallographic and electronic structure of this graphene-based system by means of LEED, ARPES, and spin-resolved PES of the graphene $\pi$ states in the vicinity of the Dirac point of...