Structural and electronic properties of hybrid graphene and boron nitride nanostructures on Cu

Recently, two-dimensional nanostructures consisting of alternating graphene and boron nitride (BN) domains have been synthesized. These systems possess interesting electronic and mechanical properties, with potential applications in electronics and optical devices. Here, we perform a first-principles investigation of models of BN-C hybrid monolayers and nanoribbons deposited on the Cu(111) surface, a substrate used for their growth in said experiments. For the sake of comparison, we also consider BN and BC2N nanostructures. We show that BN and BC2N monolayers bind weakly to Cu(111), whereas monolayers with alternating domains interact strongly with the substrate at the B-C interface, due to the presence of localized interface states. This binding leads to a deformation of the monolayers and sizable n-doping. Nanoribbons exhibit a similar behaviour. Furthermore, they also interact significantly with the substrate at the edge, even in the case of passivated edges. These findings suggest a route to tune the band gap and doping level of BN-C hybrid models based on the interplay between nanostructuring and substrate-induced effects.Comment: 22 pages, 8 figure

Electronic and magnetic properties of zigzag graphene nanoribbons on the (111) surface of Cu, Ag and Au

We have carried out an ab initio study of the structural, electronic and magnetic properties of zigzag graphene nanoribbons on Cu(111), Ag(111) and Au(111). Both, H-free and H-terminated nanoribbons are considered revealing that the nanoribbons invariably possess edge states when deposited on these surfaces. In spite of this, they do not exhibit a significant magnetization at the edge, with the exception of H-terminated nanoribbons on Au(111), whose zero-temperature magnetic properties are comparable to those of free-standing nanoribbons. These results are explained by the different hybridization between the graphene 2p orbitals and those of the substrates and, for some models, by the sizable charge transfer between the surface and the nanoribbon. Interestingly, H-free nanoribbons on Au(111) and Ag(111) exhibit two main peaks in the local density of states around the Fermi energy, which originate from different states and, thus, do not indicate edge magnetism.Comment: 5pages, 3figure

Monatomic phase change memory

Phase change memory has been developed into a mature technology capable of storing information in a fast and non-volatile way, with potential for neuromorphic computing applications. However, its future impact in electronics depends crucially on how the materials at the core of this technology adapt to the requirements arising from continued scaling towards higher device densities. A common strategy to finetune the properties of phase change memory materials, reaching reasonable thermal stability in optical data storage, relies on mixing precise amounts of different dopants, resulting often in quaternary or even more complicated compounds. Here we show how the simplest material imaginable, a single element (in this case, antimony), can become a valid alternative when confined in extremely small volumes. This compositional simplification eliminates problems related to unwanted deviations from the optimized stoichiometry in the switching volume, which become increasingly pressing when devices are aggressively miniaturized. Removing compositional optimization issues may allow one to capitalize on nanosize effects in information storage

Weak antilocalization and disorder-enhanced electron interactions in crystalline GeSbTe

Phase change materials can be reversibly switched between amorphous and crystalline states and often show strong contrast in the optical and electrical properties of these two phases. They are now in widespread use for optical data storage, and their fast switching and a pronounced change of resistivity upon crystallization are also very attractive for nonvolatile electronic data storage. Nevertheless there are still several open questions regarding the electronic states and charge transport in these compounds. In this work we study electrical transport in thin metallic films of the disordered, crystalline phase change material Ge$_1$Sb$_2$Te$_4$. We observe weak antilocalization and disorder enhanced Coulomb interaction effects at low temperatures, and separate the contributions of these two phenomena to the temperature dependence of the resistivity, Hall effect, and magnetoresistance. Strong spin-orbit scattering causes positive magnetoresistance at all temperatures, and a careful analysis of the low-field magnetoresistance allows us to extract the temperature dependent electron dephasing rate and study other scattering phenomena. We find electron dephasing due to inelastic electron-phonon scattering at higher temperatures, electron-electron scattering dephasing at intermediate temperatures, and a crossover to weak temperature dependence below 1 K

Structural, electronic and kinetic properties of the phase-change material Ge2Sb2Te5 in the liquid state

Phase-change materials exhibit fast and reversible transitions between an amorphous and a crystalline state at high temperature. The two states display resistivity contrast, which is exploited in phase-change memory devices. The technologically most important family of phase-change materials consists of Ge-Sb-Te alloys. In this work, we investigate the structural, electronic and kinetic properties of liquid Ge2Sb2Te5 as a function of temperature by a combined experimental and computational approach. Understanding the properties of this phase is important to clarify the amorphization and crystallization processes. We show that the structural properties of the models obtained from ab initio and reverse Monte Carlo simulations are in good agreement with neutron and X-ray diffraction experiments. We extract the kinetic coefficients from the molecular dynamics trajectories and determine the activation energy for viscosity. The obtained value is shown to be fully compatible with our viscosity measurements

Multiscale simulations of growth-dominated Sb2_2Te phase-change material for non-volatile photonic applications

Chalcogenide phase-change materials (PCMs) are widely applied in electronic and photonic applications, such as non-volatile memory and neuro-inspired computing. Doped Sb$_2$Te alloys are now gaining increasing attention for on-chip photonic applications, due to their growth-driven crystallization features. However, it remains unknown whether Sb$_2$Te also forms a metastable crystalline phase upon nanoseconds crystallization in devices, similar to the case of nucleation-driven Ge-Sb-Te alloys. Here, we carry out ab initio simulations to understand the changes in optical properties of amorphous Sb$_2$Te upon crystallization and post annealing. During the continuous transformation process, changes in the dielectric function are highly wavelength-dependent from the visible-light range towards the telecommunication band. Our finite-difference time-domain simulations based on the ab initio input reveal key differences in device output for color display and photonic memory applications upon tellurium ordering. Our work serves as an example of how multiscale simulations of materials can guide practical photonic phase-change applications.Comment: 16 pages,8 figure

Финансовые риски в деятельности организации (на примере ООО «Зубная аптека»)

Объектом исследования является деятельность ООО "Зубная аптека" (г. Томск) Предметом исследования являются финансовые риски в деятельности организации. Целью выпускной квалификационной работы является разработка рекомендаций по снижению финансовых рисков в деятельности организации на примере ООО "Зубная аптека". В результате исследования: рассмотрена сущность финансового риска, методики оценки финансовых рисков, рассмотрены механизмы нейтрализации финансовых рисков; изучена характеристика деятельности ООО "Зубная аптека", проведен анализ и оценка финансовых рисков, разработаны общие рекомендации по снижению финансовых рисков в деятельности организации.The object of the study is the activity of LLC "Dental Pharmacy" (Zubnaya Apteka LLC (Tomsk). The subject of the study is the financial risks in the organization's activities. The purpose of the final qualification work is to develop recommendations for reducing financial risks in the organization's activities on the example of LLC "Dental Pharmacy". As a result of the study: the essence of financial risk, methods of assessing financial risks, mechanisms for neutralizing financial risks are considered; the characteristics of the activities of LLC "Dental Pharmacy" are studied, the analysis and assessment of financial risks are carried out, general recommendations for reducing financial risks in the organization's activities are developed

Kondo Conductance in an Atomic Nanocontact from First Principles

The electrical conductance of atomic metal contacts represents a powerful tool to detect nanomagnetism. Conductance reflects magnetism through anomalies at zero bias -- generally with Fano lineshapes -- due to the Kondo screening of the magnetic impurity bridging the contact. A full atomic-level understanding of this nutshell many-body system is of the greatest importance, especially in view of our increasing need to control nanocurrents by means of magnetism. Disappointingly, zero bias conductance anomalies are not presently calculable from atomistic scratch. In this Letter we demonstrate a working route connecting approximately but quantitatively density functional theory (DFT) and numerical renormalization group (NRG) approaches and leading to a first-principles conductance calculation for a nanocontact, exemplified by a Ni impurity in a Au nanowire. A Fano-like conductance lineshape is obtained microscopically, and shown to be controlled by the impurity s-level position. We also find a relationship between conductance anomaly and geometry, and uncover the possibility of opposite antiferromagnetic and ferromagnetic Kondo screening -- the latter exhibiting a totally different and unexplored zero bias anomaly. The present matching method between DFT and NRG should permit the quantitative understanding and exploration of this larger variety of Kondo phenomena at more general magnetic nanocontacts.Comment: 11 pages, 3 figures. Supplementary materials under request at [email protected]