Effect of Point Defects on Electronic Properties and Structure of Talc (001) Surface by First Principles

The surface structure and electronic properties of Mg vacancy defects on talc (001) and impurity defects with Fe, Mn, Ni, Al, and Ca replacing Mg atoms were calculated by using density functional theory. The calculation results show that the order of impurity substitution energy is Mn < Ni < Al < Ca < Fe. This indicates that Fe impurity defects are most easily formed in talc crystals. The covalent bonding between Si atoms and reactive oxygen atoms adjacent to impurity atoms is weakened and the ionic property is enhanced. The addition of Fe, Mn, and Ni atoms makes the surface of talc change from an insulator to a semiconductor and enhances its electrical conductivity. The analysis of electron state density shows that surface states composed of impurity atoms 4S orbital appear near the Fermi level.

First-Principles Study of Vacancy and Impurities Defects in Graphene

In this work, we have studied the electronic and magnetic properties of 1C atom vacancy defects in graphene (1Cv-d-G), 1N atom impurity defects in graphene (1NI-d-G) and 1O atom impurity defects in graphene (1OI-d-G) materials through first principles calculations based on spin-polarized density functional theory (DFT) method, using computational tool Quantum ESPRESSO (QE) code. From band structure and density of states (DOS) calculations, we found that supercell structure of monolayer graphene is a zero bandgap material. But, electronic bands of 1Cv-d-G, 1NI-d-G and 1OI-d-G materials split around the Fermi energy level and DOS of up & down spins states appear in the Fermi energy level. Thus, 1Cv-d-G, 1NI-d-G and 1OI-d-G materials have metallic properties. We have studied the magnetic properties of pure and defected materials by analyzing density of states (DOS) and partial density of states (PDOS) calculations. We found that graphene and 1OI-d-G materials have non-magnetic properties. On the other hand, 1C vacancy atom and 1N impurity atom induced magnetization in 1Cv-d-G & 1NI-d-G materials by the rebonding of dangling bonds and acquiring significant magnetic moments of values -0.75μB/cell & 0.05μB/cell respectively through remaining unsaturated dangling bond. Therefore, non-magnetic graphene changes to magnetic 1Cv-d-G and 1NI-d-G materials due to 1C atom vacancy defects and 1N atom impurity defects. The 2p orbital of carbon atoms has main contribution of magnetic moment in these defected structures.

Дефекты межслоевой поверхности и термоэлектрические свойства в слоистых пленках топологических изоляторов n-Bi-=SUB=-2-=/SUB=-Te-=SUB=-2.7-=/SUB=-Se-=SUB=-0.15-=/SUB=-S-=SUB=-0.15-=/SUB=-

Interlayer surface defects and thermoelectric properties in layered films of n-Bi2Te2.7Se0.15S0.15 topological insulators L. N. Lukyanova*, O. A. Usov, M. P. Volkov, V. A. Rusakov Ioffe Institute Russian academy of science, 194021 St.Petersburg, Russia *E-mail: [email protected] Abstract In layered films of n-Bi2Te2.7Se0.15S0.15 topological insulators optimized for temperatures below room temperature, the morphology of the (0001) interlayer surface and thermoelectric properties were studied. On the profiles of the (0001) surface, we identified neutral impurity defects arising from the substitution of Se and S atoms for Te atoms and donor antisite defects of tellurium at bismuth sites, which affect the thermoelectric properties. The average value of thermoelectric figure of merit in n-Bi2Te2.7Se0.15S0.15 films increases to <Z> ≈ 3.0•10-3 K-1 in the range 80 – 215 K, while in bulk solid solution <Z> ≈ 2.0•10-3 K-1. An increase in the thermoelectric figure of merit in films is associated with an increase in the energy dependence of the relaxation time due to an increase in the effective scattering parameter reff. It is shown that in films the Seebeck coefficient, the density of states effective mass m/m0, and the material parameter proportional to the power factor increase, while the lattice κL and electronic thermal conductivity κe decrease, which determines the increase in thermoelectric figure of merit.

Structure, intermolecular interactions, and dynamic properties of NTO crystal with impurity defects: A computational study

Density functional tight binding (DFTB) method and DFTB-based molecular dynamics (DFTB-MD) were employed to study the crystal structure, electronic properties, intermolecular interactions, and dynamical properties of the impurity-contained β-NTO (3-nitro-1,2,4-triazole-5-one)...

Theoretical design of SnS2-graphene heterojunction with vacancy and impurity defects for multi-purpose photoelectric devices

SnS2 with atomic thickness has attracted extensive attention in the field of photocatalysis due to its special physicochemical properties, suitable band gap, low cost and low environmental toxicity. However, the...

ESCA as a Tool for Exploration of Metals’ Surface

The main principles and development of electron spectroscopy for chemical analysis (ESCA) are briefly reviewed. The role of ESCA techniques (X-ray photoelectron spectroscopy and Auger electron spectroscopy) in the investigation of metallic surfaces is discussed, evidencing their importance and analytical potentiality. An overview is given of a series of recent experimental cases of ESCA application for the characterization of different metals and metallic alloys, illustrating the main results and various phenomena, such as the formation of impurity defects, corrosion, migration of constituent elements in various alloys, clustering in liquid alloy, etc., that can occur on the surface and the interface of investigated materials. These materials comprise the collection coins of noble metals, some metal alloys and Ni-based superalloys, nitride coatings on stainless steel, composite material with TiAlV alloy, treated austenitic steels, and graphene interface with polycrystalline metal foils. The present review could be particularly recommended for the newcomers to the research field of surface analysis and its application for various metals, their treatments, and possible modifications in operating conditions.

Ferromagnetic properties of ZnO:Mn nanocrystals obtained by the freeze-drying method

In the work, the nanocrystals ZnO and ZnO:Mn with a concentration of Mn 2 and 4 at.% were obtained by the low-temperature freeze-drying method. For this purpose, solutions of zinc acetate Zn(CH3COO)2∙2H2O and manganese one Mn(CH3COO)2∙4H2O were used. By means of XRD, it is established that nanocrystals (NC’s) have a pure phase and wurtzite-type hexagonal lattice, their size is d ~ 65 nm. The EPR spectra of the samples have a broad absorption line. It is due to the presence of a large number of intrinsic and impurity defects in the NC’s. These defects are the result of the destructive action of hydrogen, which is a product of the thermal decomposition of zinc and manganese acetates. It is shown that there is a relationship between the number of crystal lattice defects in the ZnO:Mn NC’s and their ferromagnetic properties at room temperature. Samples of ZnO:Mn with a concentration of Mn 2 and 4 at.%. have a specific magnetization value of Мs equal to 0.089 and 0.045 emu/g, respectively. The results can have great potential in spintronic devices and spin-based electronics.

Thermo-luminescence Response of Carbon Nanotubes and Some Other Familiar TL Materials Using Medical LINAC

Strain and impurity defects in carbon nanotubes (CNTs) particularly their potentiality as a new TL material has been studied over the years. In this research, our main objective is to explore the suitability of using CNTs and its composites in the area of TL dosimeter. For this purpose, a study was carried out between the TL responses of the dosimeters TLD-100, TLD-7000 and NaI-LiF pellets. To carry out this research, equivalent irradiations were performed with these pellets using clinical linear accelerator (LINAC) under 6 MV X-ray photon beam. The dose range was from 0.5 to 5 Gy. During irradiation, the dose rate was kept constant at 300 MU/min. TLD reader was used to readout the samples in a flowing N2 atmosphere to reduce surface oxidation.During readout, pre-heat temperature was set initially at 50 °C, acquired temperature rate 10 °C/s and maximum annealed temperature was 300 °C. Response of TLD-100 under varying dose was typically linear for any doses but other dosimeters TLD-7000 showed supra-linearity beyond 2 Gy and NaI-LiF pellets showed sub-linearity response after 2 Gy. The TL glow peak of CNTs indicated that it was lying somewhere away from 300 °C.