Impurity Atoms Research Articles

On how Doping with Atoms of Gadolinium and Scandium affects the Surface Structure of Silicon

The experimental team has developed a technology of step-by-step low-temperature diffusion doping of gadolinium and scandium into silicon that allows the clusters of impurity atoms to be uniformly distributed throughout the entire bulk of the silicon material. It was shown that, unlike the samples obtained under the high-temperature diffusion doping technology, in the samples obtained under the novel technology the team had detected any surface erosion or formation of alloys and silicide in the near-surface region. The authors have revealed increased thermostability and radiation resistance of silicon samples dotted with clusters of impurity atoms of gadolinium and scandium. The authors have conducted comprehensive studies by using the techniques of tagged atoms, autoradiography, measurement of conductivity and Hall effect, isothermal relaxation of capacitance and current of diffusion, solubility, and electrophysical properties of scandium in silicon under various doping conditions and for a wide temperature range (1100 ÷ 1250 0С). Diffusion parameters, solubility and acceptor nature of scandium in silicon as well as thermal stability of silicon doped with gadolinium and scandium impurity atoms have been established.

Controlling dark solitons on the healing length scale

While usually the optical diffraction limit is setting a limit for the lengthscales on which a typical alkali Bose–Einstein condensate can be controlled, we show that in certain situations control via matter waves can achieve smaller resolutions. For this we consider a small number of impurity atoms which are trapped inside the density dip of a dark soliton state and show that any grey soliton state can be obtained by selectively driving the impurity atoms. This allows to fully control the position and velocity of the dark soliton, and also study controlled collisions between these non-linear objects.

Adsorption of SF6 decomposition gases (SO2 and SOF2) onto pristine and transition metal modified WSe2 monolayers: A systematic DFT study

The properties of SF6 characteristic decomposition products (SO2 and SOF2) adsorbed on intrinsic and transition metal atom modified WSe2 monolayers were studied based on the first principles. The adsorption structure, adsorption energy, electron transfer, density of states, electron differential density, work function, and desorption properties are comprehensively discussed. In addition, the charge transfer in the adsorption system was qualitatively analyzed by using the frontier molecular orbital theory and energy band. The results show that the pristine WSe2 monolayer has poor sensing performance for SO2 and SOF2. Effective modification methods can significantly increase the adsorption activity of the monolayer surface. The modification methods of transition metal atom adsorption and doping are discussed respectively. The modified monolayer all exhibit good sensing properties compared to the pristine monolayer due to the significant electronic hybridization between the impurity atoms and the gas molecules. Finally, the recovery response time of gas molecules from transition metal atom modified WSe2 monolayer is evaluated to evaluate its potential application in the detection and removal of fault gases in SF6 insulation equipment. Our work is not only important for predicting novel transition metal sulfide sensing materials, but also provides theoretical guidance for further developing WSe2-based sensors and scavengers for environmental monitoring applications.

The quantitative damage and impurity depth profiling of the MgO single crystal

Ion implantation is frequently used method for the simulation of material damage caused by its exposure to harsh environments. The induced material damage and impurities accumulation will exhibit strong depth dependency in the case of its exposure to charged particles due to particle energy losses mechanisms. In presented study, we have performed an ion implantation of 4 MeV C3+ ions with three different fluences (1.5, 5 and 10 × 1015 cm−2) in the MgO [100] crystal in order to simulate structural damage induced by energetic particles. The damage depth profiles have been obtained by Elastic Backscattering Spectrometry in channeling orientation (EBS/C) using 1.86 MeV protons. EBS/C spectra were analyzed with the in house developed phenomenological Channeling SIMulation (CSIM) code. In addition to the damage depth profiles, with the new upgraded version of CSIM, concentration depth profile of implanted atoms (impurities) have also been determined. EBS/C spectra obtained profiles have been compared with the results of depth-resolved (micro) Photoluminescence spectroscopy (μPL) of the implanted MgO crystal cross-section. EBS/C and μPL obtained profiles for all investigated samples show very good consistency. This opens up the possibility for usage of EBS/C method in material analysis of lighter than bulk impurity concentration profiling.

Donor-induced electrically charged defect levels: examining the role of indium and n-type defect-complexes in germanium

Defect levels induced by defect-complexes in Ge play important roles in device fabrication, characterization, and processing. However, only a few defect levels induced by defect-complexes have been studied, hence limiting the knowledge of how to control the activities of numerous unknown defect-complexes in Ge. In this study, hybrid density functional theory calculations of defect-complexes involving oversize atom (indium) and n-type impurity atoms in Ge were performed. The formation energies, defect-complex stability, and electrical characteristics of induced defect levels in Ge were predicted. Under equilibrium conditions, the formation energy of the defect-complexes was predicted to be within the range of 5.90–11.38 eV. The defect-complexes formed by P and In atoms are the most stable defects with binding energy in the range of 3.31-3.33 eV. Defect levels acting as donors were induced in the band gap of the host Ge. Additionally, while shallow defect levels close to the conduction band were strongly induced by the interactions of Sb, P, and As interstitials with dopant (In), the double donors resulting from the interactions between P, As, N, and the host atoms including In atom are deep, leading to recombination centers. The results of this study could be applicable in device characterization, where the interaction of In atom and n-type impurities in Ge is essential. This report is important as it provides a theoretical understanding of the formation and control of donor-related defect-complexes in Ge.

Ferromagnetic Properties of Silicon Doped with Manganese Atoms

The study of the ferromagnetic properties of silicon diffusion-doped with manganese impurity atoms makes it possible to determine the magnetic properties of this material. Depending on the technology of obtaining such samples, manganese may be located predominantly in the nodes or interstices of the silicon crystal lattice. It has been established that observations of the ferromagnetic properties of silicon are mainly related to the concentration of holes and the exchange interaction of holes in silicon. The study showed that the d-shell of manganese atoms can be filled with electrons, which leads to the appearance of the magnetic property of silicon doped with manganese atoms. The obtained research results showed a possibility to obtain a magnetic material with ferro-magnetic properties based on silicon doped with manganese impurity atoms, which can be widely used in the creation of spintronic devices in magnetoelectronics.

Hydrothermal synthesis of Ti3+-self-doped TiO2 photocatalysts using wool fibers as a biotemplate

A biotemplate method was used for the synthesis of self-doped TiO2 photocatalysts via the impregnation of sheep wool fibers with a solution containing titanium hydroxocomplexes under mild hydrothermal conditions (115 °C, 170 kPa), followed by the removal of the wool template during calcination in air at 600 °C. An intermediate wool-TiO2 composite, formed as a product of hydrothermal impregnation of a wool biotemplate, was comprehensively studied using IR spectroscopy, XRD, SEM, TG analysis, and DSC with mass spectrometric analysis of evaporation products to evaluate the mechanism of TiO2 crystallization. The phase composition, morphology, texture, and optical properties of the synthesized TiO2 photocatalysts were studied using XRD, SEM, nitrogen adsorption/desorption, and UV–Vis diffuse reflectance spectroscopy. High-temperature treatment after hydrothermal impregnation led to the formation of anatase and rutile TiO2 nanocrystallites with a characteristic size of 15–20 nm. The as-prepared TiO2 photocatalysts had an optical band gap of ∼3.0 eV due to the high content of the rutile phase but also absorbed visible light due to impurity atoms and defects. The samples exhibited very high photocatalytic activity in the degradation of Rhodamine B dye, which was used as a probe molecule, under both UV and visible light. Based on the XPS and EPR results, the enhanced photocatalytic activity of the prepared photocatalysts was attributed to the self-doping effect due to the many defects (Ti3+ sites and oxygen vacancies) formed during TiO2 crystallization, probably via the reduction of Ti4+ to Ti3+ in disproportionation reactions of disulfide bonds involving titanium hydroxocomplexes.

Percolation phase transition, self-organization processes and thermal conductivity in PbSe1-xTex semiconductor solid solutions at small Te concentration

ABSTRACT The isotherms of the lattice thermal conductivity λ L for the PbSe1-xTex semiconductor solid solutions (х = 0–0.045) were obtained in the temperature range T = (200–600) K. The λ L(x) dependences exhibit a general trend to a decrease in λ L with increasing x, but the peaks are observed near x = 0.007, 0.015 and 0.0025 indicating the presence of phase transformations. We associated the first peak with a percolation-type phase transition to the impurity continuum and estimated the critical index for λ L within the framework of dynamic scaling theory. The second and third peaks were attributed to the self-organization processes in the PbSe1-xTex after the percolation threshold reaching. The effective cross-sections σ s for phonon scattering by impurity (Te) atoms were determined experimentally and calculated theoretically using the Klemens theory. The data obtained are another confirmation of our assumption about the presence of such percolation-type phase transition in any solid solution.

The effect of different transition metal dopants on the magnetic properties of armchair antimonene, phosphorene, and their binary nanoribbons

Binary antimonene-phosphorene, a novel two-dimensional material with a medium band gap, high carrier mobility, and environmental stability, has attracted growing attention due to its wide applications in spintronics. Using density functional theory, we comprehensively investigate and compare the structural and magnetic properties of armchair Sb, P, and binary SbP nanoribbons doped with 3d transition metal atoms (Ti, Cr, Mn, Fe, Co, and Ni) with various concentrations of dopant atoms. We investigated magnetic properties, including magnetic moment, spin polarization, and spin density. It was found that the magnetic properties for single P and Sb nanoribbons do not depend on the substitution position of TM atoms. In contrast, for binary SbP nanoribbons, the substitution of TM atoms in P or Sb positions leads to different behaviors. For example, the magnetization for substitution of Fe and Co atoms in the P position of the binary SbP nanoribbon will be greater than those of the Sb position, but for other impurity atoms, the magnetization of the binary SbP nanoribbon does not strongly depend on the substitution position. The results show that with increasing the number of impurity atoms in the nanoribbon, the magnetic moment increases, except for the nickel atom in the Sb position of the SbP nanoribbon, in which the nanoribbon prefers the ferrimagnetic state. Also, the spin density results show that the magnetism of the doped systems is mainly attributed to the dopant atoms, and the neighboring atoms have a negligible contribution. The findings of antimonene-phosphorene nanoribbons doped with TM atoms may have potential applications in spintronic nanodevices.

Exploring of Be1-xCrxSe alloys for spintronics and optoelectronic applications

In this study, spin polarized density functional theory (DFT) is implemented to predict physical characteristic of Be1-xCrxSe (x = 6.25%, 12.5%, 18.75%, 25%) compound. The electronic characteristics of pure BeSe compound show semiconductor behavior but after Cr doping BeSe elucidate half-metallic ferromagnetism (HMF) for all doping concentrations. The outcomes elucidate the total magnetic moment MTot per Cr-atom are 4.0028, 4.0027, 4.0021 and 4.0002 μB for 6.25%, 12.5%, 18.75%, 25% concentrations, respectively and the magnetism mainly originated from d-state of the impurity atom which is further ensured from the magnetic spin density. Furthermore, the optical parameters are also computed to determine the effect of doping on the material’s response to incident light of energy spanning from 0 to 10 eV. The optical study depict that the studied systems possess maximum absorbance and optical conductivity in UV-range with minimal reflection. The overall outcomes illustrate that the Cr doped beryllium selenide (BeSe) is promising material for spintronic and optoelectronic devices.

Transition‐Metal‐Doped TiO2 Nanorods with High‐Visible‐Light Response via a Simple Hydrothermal Method

Transition‐metal‐ion doping is an effective method to shorten bandgap and enhance visible‐light absorption of TiO2, but there are still some serious challenges for most doping technologies, such as nonuniform doping, severe lattice damages, metal atoms agglomeration, and inactivated impurities. Herein, a simple and universal hydrothermal method is developed to realize the effective transition‐metal ions doping of TiO2 (including Fe, Co, Mn, Cu, V, and Cr). The photoelectrochemical water splitting performances of Cr‐doped TiO2 nanorods with multifarious Cr ion valence states (Cr3+ or Cr6+ ions), various Cr‐ion concentrations, with or without oxygen vacancy activation are emphatically and systematically studied. Experiments and theoretical calculations demonstrate that the remarkably enhanced carrier separation and injection efficiencies are the key factors to improve the visible‐light photoactivity, benefiting from the homogeneous distribution of impurity atoms and the incorporation of oxygen vacancies. The Cr3+‐ion‐doped TiO2 nanorod arrays with oxygen vacancy activation (Cr3+/Ov–TiO2) displays an impressive incident photon‐to‐electron conversion efficiency of 5.4% at 450 nm visible light, far superior to the pure TiO2 of 0.03%. Furthermore, no obvious photocurrent decay is observed in the Cr3+/Ov–TiO2 photoanode after 12 h continuous light illumination.

Strain-modulated defect engineering of two-dimensional materials

Strain- and defect-engineering are two powerful approaches to tailor the opto-electronic properties of two-dimensional (2D) materials, but the relationship between applied mechanical strain and behavior of defects in these systems remains elusive. Using first-principles calculations, we study the response to external strain of h-BN, graphene, MoSe2, and phosphorene, four archetypal 2D materials, which contain substitutional impurities. We find that the formation energy of the defect structures can either increase or decrease with bi-axial strain, tensile or compressive, depending on the atomic radius of the impurity atom, which can be larger or smaller than that of the host atom. Analysis of the strain maps indicates that this behavior is associated with the compressive or tensile local strains produced by the impurities that interfere with the external strain. We further show that the change in the defect formation energy is related to the change in elastic moduli of the 2D materials upon introduction of impurity, which can correspondingly increase or decrease. The discovered trends are consistent across all studied 2D materials and are likely to be general. Our findings open up opportunities for combined strain- and defect-engineering to tailor the opto-electronic properties of 2D materials, and specifically, the location and properties of single-photon emitters.

Point Defects in Hexagonal SiP Monolayer: A Systematic Investigation on the Electronic and Magnetic Properties

AbstractIn this work, point defects are proposed to modify the electronic and magnetic properties of SiP monolayer. Pristine monolayer is a non‐magnetic semiconductor 2D material with energy gap of 1.52(2.21) eV as predicted by PBE(HSE06) functional. Single Si vacancy (), Si+P divacancy (), and substituting one P atom by one Si atom () magnetize significantly SiP monolayer. Herein, total magnetic moments between 1.00 and 2.00 are obtained . In contrast, no magnetism is induced by single P vacancy (), substituting one Si atom by one P atom (), and exchanging pair Si‐P positions (). Moreover, significant magnetization of SiP monolayer is also achieved by doping with single Li and Cu atoms ( and ), as well as pair of Li and Cu atoms ( and ). Total magnetic moments between 0.84 and 1.42 are obtained. Interestingly, the half‐metallicity is observed in and systems. When substituting P atom, F, Cl, and Br impurities reduce significantly the SiP monolayer bandgap, preserving its non‐magnetic nature. In contrast, a total magnetic moment of 1.26 is obtained by doping with I atom. Results presented herein may introduce the defected and doped SiP systems as prospective 2D candidates for spintronic and optoelectronic applications.

Formation of Binary Compounds of Impurity Atoms of Sulfur and Zinc in Silicon

The paper presents the information on thermodynamic conditions and describes process stages required in order to form binary zinc-and-sulfur (ZnS) elementary cells in single-crystalline silicon while doping it with impurity atoms of group II and VI elements, i.e., zinc and sulfur, respectively. The thermodynamic conditions that ensure shaping of such elementary cells in silicon have been established. It has also been revealed that before binary compound (consisting of zinc and sulfur atoms) nanoclusters, those chemical elements may have been present in the silicon matrix in the form of separately located atoms or various naturаl compounds. It is supposed that it might be possible to engineer previously-unknown silicon-based materials with unique fundamental properties by applying the technique of assembling elementary cells and binary compounds of the ZnS type with pre-set concentrations. Using a scanning tunneling microscope, it was possible to determine the elemental composition of binary compounds that were formed in the matrix and on the surface of a silicon sample. An analysis of the results of the above experiments showed that binary compounds of the ZnS type are possibly formed in the Si crystalline sample characterized by new electrophysical parameters.

Silicon with Binary Compounds GexSi1-x

This paper presents the results of studies of the electrophysical, photoelectric, and magnetic properties of silicon samples doped by diffusion of germanium impurity atoms. It has been shown that impurity germanium atoms form in silicon binary compounds of the GexSi1-x type, the concentration of which varies with the depth of the original silicon. The developed diffusion technology of silicon doping with impurity germanium atoms made it possible to obtain a material with different concentrations of impurity germanium atoms, resistivity, and the type of conductivity. The optimal electrophysical parameters of the obtained samples for studying the electrophysical parameters and the magnetic properties were determined, which made it possible to show the possibilities of creating new types of sensors and devices for semiconductor electronics. The presented studies make it possible to develop respective directions in the field of materials science with magnetic properties and the creation of efficient photovoltaic cells for photoenergetics.

Singular vibronic interaction in liquids: manifestation in the optical spectrum of impurity atoms in superfluid helium

The zero phonon line (ZPL) and its phonon-roton wing have been studied both experimentally and theoretically in the optical spectrum of the inner shell transition in the Dy atom in superfluid helium. It is shown that the linear vibronic interaction of impurity atom with long-wave acoustic phonons in the liquid phase is singularly enhanced. As a result, the ZPL of both the superfluid and normal components of liquid helium has a finite width. The temperature dependence of the spectrum is a consequence of the redistribution of the superfluid and normal components of the liquid helium and the temperature dependence of the spectrum of its normal component. Our calculations of the ZPL and its phonon-rotor wing are consistent with the experiment.

Optical absorption rate in doped armchair graphene nanoribbon due to impurity atoms effects

Optical absorption rate in doped armchair graphene nanoribbon due to impurity atoms effects

Enhancing surface activity in MoTe2 monolayers through p-block doping: A comprehensive DFT investigation

Molybdenum ditelluride (MoTe2), a member of the transition metal dichalcogenides (TMDs), has recently garnered significant attention in the fast growing fields of two-dimensional electronics. However, despite its advantages, the intrinsic properties of MoTe2, like the low chemical activity of its basal plane, also resulted in several technological challenges. To overcome these limitations, several methods have been explored, with single atom doping emerging as a particularly promising approach. In this study, we employed density functional theory (DFT) to investigate the influence of single atom impurities on the chemical activity of MoTe2. A total of 22 dopants were selected from the p-block of the periodic table, ranging from boron to bismuth. Specifically, we examined the adsorption of oxygen molecules (O2) on the doped structures to assess their impact on layer chemical activity. Our findings revealed that doping was energetically favorable for all investigated atoms, and it had a significant effect on surface activity. Notably, doping with dopants from groups 13–15, especially those with low atomic number, results in significant increased adsorption strength, leading to weakening of the molecular bonding in O2 by up 5.72 eV, hinting at the potential use as catalyst. Additionally, we identified certain molecules, primarily from group 17, with a remarkably high adsorption energy to charge transfer ratio. This leads to excellent sensing characteristics, where the response to adsorption in their carrier concentration is increased 100-fold over the pristine MoTe2, while sensor recovery is estimated between 0.01 and 2 s.

Impurity atoms effects on electronic properties and Seebeck coefficient of armchair graphene like nanoribbon

Impurity atoms effects on electronic properties and Seebeck coefficient of armchair graphene like nanoribbon

Molecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity

ABSTRACT Molecular dynamics simulations were used to investigate the melting and crystallization processes of nickel nanoparticles and the influence of carbon impurities on these processes. It is shown that melting and crystallization temperatures are inversely proportional to particle diameter: as particle size decreases and the proportion of free surface area increases, melting temperatures during heating and crystallization temperatures during cooling decrease. The presence of carbon impurity atoms reduces both melting and crystallization temperatures. Carbon atoms often formed clusters within the metal consisting of several carbon atoms, which distorted the nickel crystalline lattice around them, leading to earlier melting of the metal. During crystallization as a result of cooling from the melt, impurity carbon atoms, especially clusters of them, tended to anchor primarily at grain boundaries and triple junctions.