Layered magnets are stand-out materials because of their range of functional properties that can be controlled by external stimuli. Regretfully, the class of such compounds is rather narrow, prompting the search for new members. Graphitization─stabilization of layered graphitic structures in the 2D limit─is being discussed for cubic materials. We suggest the phenomenon to extend beyond cubic structures; it can be employed as a viable route to a variety of layered materials. Here, the idea of graphitization is put into practice to produce a new layered magnet, GdAlSi. The honeycomb material, based on graphene-like layers AlSi, is studied both experimentally and theoretically. Epitaxial films of GdAlSi are synthesized on silicon; the critical thickness for the stability of the layered polymorph is around 20 monolayers. Notably, the layered polymorph of GdAlSi demonstrates ferromagnetism, in contrast to the nonlayered, tetragonal polymorph. The ferromagnetism is further supported by electron transport measurements revealing negative magnetoresistance and the anomalous Hall effect. The results show that graphitization can be a powerful tool in the design of functional layered materials.

A machine learning (ML) interatomic potential was developed to predict the behavior of complex high-entropy alloys (HEAs) containing Al, Cr, Fe, Co, Ni, and Cu. This ML potential accurately reproduces DFT calculations, allowing for extensive molecular dynamics simulations. We analyzed the mechanical properties of face-centered cubic (FCC), body-centered cubic (BCC), and polycrystalline HEA phases at different element concentrations and temperatures. The ML potential accurately predicts key system parameters such as lattice constants and elastic moduli and describes the stress-strain material behavior. Strain analysis shows a complex phase transformation and dislocation formation in the FCC phase under tension. High Co and Ni concentrations improve the mechanical properties of the FCC phase. Polycrystalline structures form BCC-HCP mixtures, highlighting the dependence of their stability on the element concentration. Temperature-dependent simulations show a transition from the FCC phase to the amorphous phase at 1200 K. Interestingly, Cu-rich clusters play a crucial role in stabilizing the FCC phase at lower temperatures. This study demonstrates the efficiency of the ML potential for studying HEAs and unveils the complex relations between element composition and the resulting mechanical properties.

Уважаемые коллеги!Благодарим Вас за проявленный интерес к Четвертой российской конференции «Графен: молекула и 2D кристалл» и желание принять участие в её работе.Конференция проходит в научно-образовательном центре города Новосибирска -Академгородке.Мероприятие посвящено актуальным направлениям исследований и разработок в области углеродных и низкоразмерных материалов.Проведение конференции поможет координации усилий ученых в решении современных проблем материаловедения и привлечению молодых исследователей для решения актуальных научных задач.Оргкомитет выражает особую благодарность НГУ, Центру компетенций НТИ «Моделирование и разработка новых функциональных материалов с заданными свойствами», компаниям «Диаэм», «НТ-МДТ Спектрум Инструментс» и корпорации "Графеновая Долина" за финансовую поддержку и журналам Аналитика, Наноиндустрия и РЭНСИТ за информационную поддержку.Искренне надеемся, что пребывание в Новосибирском Академгородке и в стенах Новосибирского государственного университета оставит множество положительных эмоций и

Van der Waals (vdWs) heterostructures based on low dimensional semiconducting materials offer tremendous opportunities in investigating next generation electronic and optoelectronic devices. Careful design based on combinations of different crystal structures and their band alignment engineering in such architectures are crucial for realizing specialized functionality and preferable performance. Here, a polarized light sensitive photodetector with high efficiency and ultrafast response speed based on hybrid dimensional MoS 2 /Ta 2 Pd 3 Se 8 vdWs heterostructure, which is owing to the unilateral depletion region as formed between the n–n junction, is reported. In particular, under ultraviolet light irradiation, the device exhibits a high external quantum efficiency of 970%, and the device shows an ultrafast response speed of 1.3 µs under visible light excitation. Moreover, the 1D Ta 2 Pd 3 Se 8 crystal introduces a highly anisotropic feature of the heterostructure, so as to realize selective detection to linear polarized light with an anisotropic ratio up to 0.66. This work sheds light on the potential applications of hybrid dimensional vdWs heterostructures, which may provide new insight for exploring high performance photodetectors with advanced functions.

Уважаемые коллеги!Благодарим Вас за проявленный интерес к Четвертой российской конференции «Графен: молекула и 2D кристалл» и желание принять участие в её работе.Конференция проходит в научно-образовательном центре города Новосибирска -Академгородке.Мероприятие посвящено актуальным направлениям исследований и разработок в области углеродных и низкоразмерных материалов.Проведение конференции поможет координации усилий ученых в решении современных проблем материаловедения и привлечению молодых исследователей для решения актуальных научных задач.Оргкомитет выражает особую благодарность НГУ, Центру компетенций НТИ «Моделирование и разработка новых функциональных материалов с заданными свойствами», компаниям «Диаэм», «НТ-МДТ Спектрум Инструментс» и корпорации "Графеновая Долина" за финансовую поддержку и журналам Аналитика, Наноиндустрия и РЭНСИТ за информационную поддержку.Искренне надеемся, что пребывание в Новосибирском Академгородке и в стенах Новосибирского государственного университета оставит множество положительных эмоций и

Memristors, resistive switching memory devices, play a crucial role in the energy-efficient implementation of artificial intelligence. This study investigates resistive switching behavior in a lateral 2D composite structure composed of bilayer graphene and 2D diamond (diamane) nanostructures formed using electron beam irradiation. The resulting bigraphene/diamane structure exhibits nonlinear charge carrier transport behavior and a significant increase in resistance. It is shown that the resistive switching of the nanostructure is well controlled using bias voltage. The impact of an electrical field on the bonding of diamane-stabilizing functional groups is investigated. By subjecting the lateral bigraphene/diamane/bigraphene nanostructure to a sufficiently strong electric field, the migration of hydrogen ions and/or oxygen-related groups located on one or both sides of the nanostructure can occur. This process leads to the disruption of sp3 carbon bonds, restoring the high conductivity of bigraphene.

Here, we investigate stability of the diamane oxide films and show that various compositions can be realized depending on the precursors, temperature, and pressure. We demonstrate that the commonly used oxygen source in the H2O form requires pressures of GPa order to fabricate the film, which is in full agreement with the experimental data. We show that different types of functional groups can tailor electronic properties of bilayer diamane. Finally, we study electronic property dependence on the film thickness, elucidating its connection with surface states.

In this work, the effects related to the improvement of the mechanical characteristics of aluminum-based nanocomposites reinforced with carbon nanotubes were studied by computational calculations. Numerical simulations were performed within the framework of density functional theory using the plane wave basis set implemented in VASP software package. Non-local van der Waals functional was used to describe. For modeling of aluminum-based composites with large-diameter nanotubes the limiting case of the interface of the graphene/aluminum species was con-sidered. The values of 4.3 meV/angstrom(2) and 18.1 meV/angstrom(2) respectively, were obtained, which are compa-rable with the van der Waals interaction energies by order. It is also obtained that the critical shear stress value for the defect-free graphene/aluminum system varies from 20 MPa to 70 MPa, depend-ing on the surface type and "armchair" or "zigzag" shear direction. The influence of carbon mon-ovacancies on mechanical properties of the composite was studied. Critical shear stress values of 1500-2000 MPa were obtained for energetically advantageous configurations of composites, de-pending on defect location, surface type and shear direction. The formation energies of the defects were determined. Finally, the alumina matrix composites with small diameter embedded carbon nanotubes are considered. It is shown that with a decrease in the size of the nanotube its surface curvature is observed and, as a consequence, the binding energy at the interface with the metal matrix is increased. Calculated values of critical stress reach values of the order of similar to 10(3) MPa.

Integration of half-metallic materials and 2D spacers into vertical magnetoresistive spin valves may pave the way for effective low-power consumption storage and memory technologies. Driven by the recent successful growth of graphene/half-metallic Co2Fe(Ge1/2Ga1/2) (CFGG) heterostructure, here we report a theoretical investigation of magnetic tunnel junction (MTJ) based on the ferromagnetic CFGG Heusler alloy and the MoS2 spacer of different thicknesses. Using ab initio approach, we demonstrate that the inherent ferromagnetism of CFGG is preserved at the interface, while its half-metallicity is recovering within few atomic layers. Ballistic transport in CFGG/MoS2/CFGG MTJ is studied within the nonequilibrium Green's function formalism, and a large magnetoresistance value up to ∼105% is observed. These findings support the idea of effective spintronics devices based on half-metallic Heusler alloys and highly diversified transition metal dichalcogenide family.

The review is devoted to the current state of research in one of the topical areas of the physics and chemistry of two-dimensional materials — the study of atomically thin films. The structure and properties of atomically thin monoelemental films, such as 2D iron, gold, and lithium, as well as silicene, germanene, borophene, etc., are described in detail. Two-dimensional films of metallic compounds like iron, copper, and zinc oxides and iron, cobalt, and copper carbides are considered. The main approaches to the stabilization of monoatomic films inside pores or between layers of other 2D materials are presented, and the exfoliation mechanism of ionic-covalent films with a polar surface into weakly bounded monolayers is described.

Single-walled carbon nanotubes (SWCNTs) possess extraordinary physical and chemical properties. Thin films of randomly oriented SWCNTs have great potential in many opto-electro-mechanical applications. However, good adhesion of SWCNT films with a substrate material is pivotal for their practical use. Here, for the first time, we systematically investigate the adhesion properties of SWCNT thin films with commonly used substrates such as glass (SiO2), indium tin oxide (ITO), crystalline silicon (C-Si), amorphous silicon (a-Si:H), zirconium oxide (ZrO2), platinum (Pt), polydimethylsiloxane (PDMS), and SWCNTs for self-adhesion using atomic force microscopy. By comparing the results obtained in air and inert Ar atmospheres, we observed that the surface state of the materials greatly contributes to their adhesion properties. We found that the SWCNT thin films have stronger adhesion in an inert atmosphere. The adhesion in the air can be greatly improved by a fluorination process. Experimental and theoretical analyses suggest that adhesion depends on the atmospheric conditions and surface functionalization.

Recently, several theoretical predictions have been made about 2D planar FeC, CoC, NiC, and CuC, while their bulk phases still remain unknown. Here, we present a generalization of the 2D family of 3d transition metal monocarbides (TMC) by searching for their stable configurations with DFT methods and an evolutionary algorithm. It is found that in the TMC row (TM = Sc-Cu) the tendency of 3D rocksalt phase formation is monotonously interchanged with 2D phase appearance, namely, planar orthorhombic TMC characterized by carbon dimers inside metal hexagons. Among them, orthorhombic CoC and FeC monocarbides would likely be formed rather than any other 2D metal carbide phase or metal/graphene interface.

Two-dimensional (2D) membranes consisting of a single layer of Mo atoms were recently manufactured [ Adv. Mater. 2018 , 30 , 1707281 ] from MoSe2 sheets by sputtering Se atoms using an electron beam in a transmission electron microscope. This is an unexpected result as formation of Mo clusters should energetically be more favorable. To get microscopic insights into the energetics of realistic Mo membranes and nonstoichiometric phases of transition-metal dichalcogenides (TMDs) MaXb, where M = Mo and W and X = S, Se, and Te, we carry out first-principles calculations and demonstrate that the membranes, which can be referred to as metallic quantum dots embedded into a semiconducting matrix, can be stabilized by charge transfer. We also show that an ideal neutral 2D Mo or W sheet is not flat but a corrugated structure, with a square lattice being the lowest-energy configuration. We further demonstrate that several intermediate nonstoichiometric phases of TMDs are possible as they have lower formation energies than pure metal membranes. Among them, the orthorhombic metallic 2D M4X4 phase is particularly stable. Finally, we study the properties of this phase in detail and discuss how it can be manufactured by the top-down approaches.

Graphene-based vertical spin valves (SVs) are expected to offer a large magnetoresistance effect without impairing the electrical conductivity, which can pave the way for the next generation of high-speed and low-power-consumption storage and memory technologies. However, the graphene-based vertical SV has failed to prove its competence due to the lack of a graphene/ferromagnet heterostructure, which can provide highly efficient spin transport. Herein, the synthesis and spin-dependent electronic properties of a novel heterostructure consisting of single-layer graphene (SLG) and a half-metallic Co2Fe(Ge0.5Ga0.5) (CFGG) Heusler alloy ferromagnet are reported. The growth of high-quality SLG with complete coverage by ultrahigh-vacuum chemical vapor deposition on a magnetron-sputtered single-crystalline CFGG thin film is demonstrated. The quasi-free-standing nature of SLG and robust magnetism of CFGG at the SLG/CFGG interface are revealed through depth-resolved X-ray magnetic circular dichroism spectroscopy. Density functional theory (DFT) calculation results indicate that the inherent electronic properties of SLG and CFGG such as the linear Dirac band and half-metallic band structure are preserved in the vicinity of the interface. These exciting findings suggest that the SLG/CFGG heterostructure possesses distinctive advantages over other reported graphene/ferromagnet heterostructures, for realizing effective transport of highly spin-polarized electrons in graphene-based vertical SV and other advanced spintronic devices.

Two-dimensional materials such as hexagonal boron nitride (h-BN) and graphene have attracted wide attention in nanoelectronics and spintronics. Since their electronic characteristics are strongly affected by the local atomic structure, the heteroatom doping could allow us to tailor the electronic and physical properties of two-dimensional materials. In this study, a non-chemical method of heteroatom doping into h-BN under high-energy ion irradiation was demonstrated for the LiF/h-BN/Cu heterostructure. Spectroscopic analysis of chemical states on the relevant atoms revealed that 6% ± 2% fluorinated h-BN is obtained by the irradiation of 2.4 MeV Cu2+ ions with the fluence up to 1014 ions cm-2. It was shown that the high-energy ion irradiation leads to a single-sided fluorination of h-BN by the formation of the fluorinated sp 3-hybridized BN.

A novel quasi-two-dimensional monolayer structure with orthorhombic symmetry based on cobalt carbide, o -CoC, has been considered. This structure supplements a recently discovered family of quasi-two-dimensional compounds based on transition metals. The dynamic stability of a monolayer has been demonstrated. Its mechanical and electronic characteristics have been studied.

Metal-semiconductor hybrid nanomaterials are becoming increasingly popular for photocatalytic degradation of organic pollutants. Herein, a seed-assisted photodeposition approach is put forward for the site-specific growth of Pt on Au-ZnO particles (Pt-Au-ZnO). A similar approach was also utilized to enlarge the Au nanoparticles at epitaxial Au-ZnO particles (Au@Au-ZnO). An epitaxial connection at the Au-ZnO interface was found to be critical for the site-specific deposition of Pt or Au. Light on-off photocatalysis tests, utilizing a thiazine dye (toluidine blue) as a model organic compound, were conducted and confirmed the superior photodegradation properties of Pt-Au-ZnO hybrids compared to Au-ZnO. In contrast, Au-ZnO type hybrids were more effective toward photoreduction of toluidine blue to leuco-toluidine blue. It was deemed that photoexcited electrons of Au-ZnO (Au, ∼5 nm) possessed high reducing power owing to electron accumulation and negative shift in Fermi level/redox potential; however, exciton recombination due to possible Fermi-level equilibration slowed down the complete degradation of toluidine blue. In the case of Au@Au-ZnO (Au, ∼15 nm), the photodegradation efficiency was enhanced and the photoreduction rate reduced compared to Au-ZnO. Pt-Au-ZnO hybrids showed better photodegradation and mineralization properties compared to both Au-ZnO and Au@Au-ZnO owing to a fast electron discharge (i.e. better electron-hole seperation). However, photoexcited electrons lacked the reducing power for the photoreduction of toluidine blue. The ultimate photodegradation efficiencies of Pt-Au-ZnO, Au@Au-ZnO, and Au-ZnO were 84, 66, and 39%, respectively. In the interest of effective metal-semiconductor type photocatalysts, the present study points out the importance of choosing the right metal, depending on whether a photoreduction and/or photodegradation process is desired.