First-principles study of new half Heusler for optoelectronic applications

We report investigations of the structural, electronic and optical properties of 36 half-Heusler compounds in comparison with II–VI semiconductors using the first-principles calculations based on the density functional theory. In this work, we demonstrate the similarity in the electronic structure of these materials with that of II–VI semiconductors through the analysis of lattice parameters, band gaps and static dielectric constants at ambient pressure. The evolution of these properties under pressure is also necessary to predict new candidates for the optoelectronic devices.     

Electronic transport study of PbSe pellets prepared from self-assembled 2D-PbSe nanostructures

This work presents a study of the electronic transport properties of PbSe pellets fabricated starting of PbSe nanostructures that exhibited a flake-like 2D morphology, which were synthesized by the co-precipitation method. Seebeck coefficient measurements revealed that the PbSe sample displays n-type conductivity, a maximum Seebeck coefficient of −512.6 μV/K around 380 K, and that the carriers scattering is dominated by acoustic and optical phonons. The Fermi level dependence on the temperature and the band gap energy are also reported. Interestingly, size-dependent confinement effects due probably to the reminiscent PbSe 2D character could be evidenced.     

First-principles study on the electronic structure and optical properties of La0.75Sr0.25MnO3-σ materials with oxygen vacancies defects

The electronic structure and optical properties of La_0.75Sr_0.25MnO_3-σ (LSMO_3-σ) materials with 1 × 1 × 4 orthorhombic perovskite structure were performed by first-principles calculation. The structural changing of LSMO₃ (ideal structure, σ = 0) was not obvious under generalized gradient approximation (GGA) and GGA + U arithmetic. On the contrary, the structural changing of LSMO_3-σ (σ = 0.25, with oxygen vacancies defects in the z = 0, c/8, c/6, c/4, and c/2) with GGA + U were more obvious than the result of ideal. This structural distortion induced distinct changing in density of states (DOS) for LSMO_3-σ materials. Oxygen vacancy defects caused a shift of the total density of states (TDOS) features toward low binding energies and LSMO_3-σ keep half-metal properties as well as LSMO₃ ideal structure. In addition, the hybridization between the Mn-e_g and O-2p orbital was weakened and the partial density of states (PDOS) of Mn indicated a strong d-d orbital interaction. By the result of oxygen vacancy formation energy, oxygen vacancy defects can be more easily formed in La-O layers (z = 0 and c/6) to compare with other layers (z = c/8, c/4 and c/2). The calculation result of optical properties suggested that the ideal LSMO could be produced strong absorption in the range of ultraviolet and visible light, while the LSMO_3-σ with oxygen vacancies defects were presented weak absorption in the range of visible light.     

Bis-chelate Fe(III) complex of an azomethine at the focal point of a branched ester functionalized with cyclohexylbenzoic acid

A Fe(III) complex with Cl counter ion based on a branched Schiff base has been synthesized and studied. The compound was produced by the reaction of the Schiff base with FeCl₃ at room temperature in benzene–ethanol. The complex is symmetric, i.e., bis-chelate, with an octahedral coordination of Fe. The compound revealed phase transitions of the “solid–solid” type. The complex displayed a temperature-induced spin transition (S?=?1/2???5/2) which was detected by EPR.     

W4Br10 Cluster Intermediates in the Solid State Nucleation of W6Br12

The new adduct W₄Br₁₀ · 2SbBr₃ and the new binary compound W₄Br₁₀ were obtained as products in a reaction cascade in which WBr₆ was reacted with elemental antimony at successively increased temperatures. The crystal structures of both compounds were refined from X‐ray powder diffraction data and their electronic structures were analyzed by MO calculations. The cluster compounds W₄Br₁₀ · 2SbBr₃ and W₄Br₁₀ appear as intermediates in the solid state nucleation of W₆Br₁₂. The overall reaction cascade involves tungsten clusters having tetrahedral (W₄), square pyramidal (W₅) and finally octahedral (W₆) cluster cores.     

Rapid reduction of titanium dioxide nano-particles by reduction with a calcium reductant

Micro-, submicron-, and nano-scale titanium dioxide particles were reduced by reduction with a metallic calcium reductant in calcium chloride molten salt at 1173 K, and the reduction mechanism of the oxides by the calcium reductant was explored. These oxide particles, metallic calcium as a reducing agent, and calcium chloride as a molten salt were placed in a titanium crucible and heated under an argon atmosphere. Titanium dioxide was reduced to metallic titanium through a calcium titanate and lower titanium oxide, and the materials were sintered together to form a micro-porous titanium structure in molten salt at high temperature. The reduction rate of titanium dioxide was observed to increase with decreasing particle size; accordingly, the residual oxygen content in the reduced titanium decreases. The obtained micro-porous titanium appeared dark gray in color because of its low surface reflection. Micro-porous metallic titanium with a low oxygen content (0.42 wt%) and a large surface area (1.794 m² g⁻¹) can be successfully obtained by reduction under optimal conditions.     

Effective mass and band gap of strained graphene

The effective mass of strained graphene is investigated by tight-binding and density-functional theory calculations. For graphene strained in the zigzag direction, we find a strong anisotropy in the effective mass near the gap opening, with an abrupt increase of the effective mass at the critical strain in one direction and a smooth variation perpendicular to it. There is no band-gap opening for isotropic strain, but at an expansive strain of about 28%, the lower edge of the s-band reaches the Fermi level and makes the graphene metallic.     

First-principles study of the electronic and magnetic properties of a Nickel-Zinc ferrite: ZnxNi1−xFe2O4

Using first-principles density functional theory within the generalized gradient approximation method, the effect of Zn doping on electronic and magnetic properties of NiFe₂O₄ ferrite spinel has been studied. The crystal structure of the compounds is assigned to a pseudocubic structure and the lattice constant increases as the Zn concentration increases. Our spin-polarized calculations give a half-metallic state for NiFe₂O₄ and a normal metal state for Zn_xNi_1−xFe₂O₄ (0<x≤0.5). Based on the magnetic properties calculations, it is found that the saturation magnetic moment enhances linearly with increase in the Zn content in NiFe₂O₄. The Zn doping in NiFe₂O₄ also induces strong ferrimagnetism since it decreases the magnetic moment of A-sites.     

Synthesis of aqueous dispersion of graphenes via reduction of graphite oxide in the solution of conductive polymer

Graphene sheets were produced by chemical reduction of graphite oxides in the solution of ionic conductive polymer, Nafion. The obtained graphene, coated with Nafion, can be re-dispersed in water, and readily forms stable dispersed state. The polymer-coated graphene had been characterized by FT-IR spectroscopy, UV-vis and X-ray photoelectron spectroscopy (XPS). The PEDOT film with Nafion-coated graphene increased significantly from 0.25 S/cm for pure PEDOT film and reached 12 S/cm. Further, the films of PEDOT doped Nafion-coated graphene had also higher conductivities compared to films doped PSS-coated graphene.     

Chemical bonding and pseudogap formation in D022- and L12-structure (V, Ti)Al3

To obtain a rigorous definition of the chemical bonds in binary transition-metal aluminides, topological analyses were performed for VAl₃ and TiAl₃ in the D0₂₂ and L1₂ structures. The analyses were based on the valence charge densities calculated with the ab initio density functional theory. To better understand the formation mechanism of the pseudogap in these compounds, the band structure, the density of states (DOS) and the band decomposed charge density (BDCD) were calculated. The topological analyses reveal that the interactions between the (V, Ti) and Al atoms are all pure shared-shell interactions, the bonds are covalent and clearly have π-bond character. The study of the band structure, DOS and BDCD shows that the formation of the pseudogap is due to the crystal field energy splitting of the (V, Ti)-3d orbitals combined with the inter-unit-cell orbital interaction.