A new W–Cu potential has been established within the framework of the embedded-atom method (EAM) through the additional fitting of the structural energy differences between FCC and BCC structures of W and Cu. Based on this new potential, molecular dynamics simulations reveals that the lattice parameters of both BCC and FCC W–Cu solid solutions are bigger than those from the Vegard's law, and BCC and

Study of long-range interactions is increasingly becoming essential due to its various applications in cold atomic physics. These interactions can be conveniently expressed in terms of various dispersion coefficients. In the present work, theoretical calculations have been carried out for the two-dipole (C6), and three-dipole (C9) dispersion coefficients among the group XII atoms and their ions, viz

A CuCrO2/ZnO heterojunction diode was successfully fabricated by ultrasonic spray pyrolysis. The high quality of the layers constituting the diode was determined by XRD, SEM, Ellipsometry, I–V and Impedance spectroscopy measurements, as well as by their optical properties. Backscattered electron microscopy allowed to resolve each layer of the junction. The high density of the films was inferred through

In the present investigation, we propose a theoretical approach to design the Zr-rich glass forming composition in Ni-free Zr-Cu-Al-Fe quaternary system under the thermodynamic framework. In this work, quaternary composition is designed by optimising chemical interaction and topological features among the constituent elements to determine enthalpy of chemical mixing (ΔHchem) and atomic size mismatch

In this paper, lattice dynamical properties and other properties such as structural, electronic band structure, and density of states of Full Heusler alloy ‘MnY2Ga’, are studied by using first-principles density functional perturbation theory and density functional theory. The calculated spin-polarization ratio for MnY2Ga is found to be −31.6%, which signifies its false half-metallic character. The

In the present work, two different intermolecular potentials are considered for the three real gases such as Ar, Kr and Xe. The effect of attraction term of the potential models on internal energy, enthalpy, entropy and Joule-Thomson (JT) coefficient of aforementioned gases has been investigated. To This end, the second virial coefficient of each potential was analytically derived. The suggested potential

Bi1-xSmxFeO3 (BSFO, x = 0, 0.05, 0.10, 0.15, 0.20) nanoparticles were prepared through tartaric acid-modified sol-gel technique. X-ray diffraction and scanning electron microscopy provide phase purity and nanocrystalline behavior (29–92) nm of pristine and doped BFO nanoparticles. The crystallite sizes of the studied samples ranged from 19.64 nm to 12.26 nm. The Rietveld refinement of XRD data demonstrated

Solar Cells (SCs) energy-conversion technologies have been widely studied from their physical fundamentals to potential commercial applications. In particular, SCs Fill Factors (FFs) are a key factor for evaluating the transport efficiency of the photo-generated current and consequently the potential photovoltaic of the device. However, FF dependence on other solar cell relevant electronic properties

Co–Zr doped Ni ferrite substituted polyaniline (PANI) nanocomposites were prepared using polymerization reaction method. NiFeCo0.5Zr0.5O4 with 12.5%, 25%, 37.5% and 50% PANI (A1, A2, A3 and A4) were used to obtain better photocatalytic efficiency. XRD, UV/VIS, BET, and FESEM were employed to characterize the PANI/ferrite nanocomposites. The effect of reaction time and nanoparticle concentrations on

Praseodymium ion (0.5, 1 mol%) and magnesium ion (1, 5 and 7 mol%) co-doped LiNbO3 crystals have been grown by Bridgman method. The crystal was designed to absorb idler generated by the quasi parametric chirped pulse amplification (QPCPA) system near 1588 nm (the pump is 1064 nm and signal is 3200 nm). The contents of Praseodymium (Pr) and magnesium (Mg) ions in the crystals were measured, and the

The effect of the substrate temperature (Ts) on the growth of Cu2-xTe films using the RF sputtering technique has been studied through a structural assessment of the different trigonal (space group P3m1) phases encountered in the range 100–350 °C. A new stoichiometric Cu7Te4 phase (δ′) with Z = 1 is proposed, and it is present in all the temperatures studied. Low-angle peaks (2θ < 20°) of Glancing

Recently, the moiré superlattice structure (MSS) has garnered increasing attention thanks to its extensive research potential in condensed matter physics. However, how to create MSSs on non-van der Waals crystal plates is still elusive. In the present study, we propose a new method to prepare MSSs on the MoO2 (010) surface by soaking MoO2 in sulfur vapour at high temperature. MoO2 is 2D non-layered

We propose a graphene-based biosensor for achieving a good sensitivity to detect hemoglobin and urine biomolecules of different concentrations. Graphene-based design results are analyzed in the form of absorption, sensitivity, and electric field. Metasurface in the form of a circle and split ring resonator is analyzed for detecting urine and hemoglobin biomolecules. The design results are also analyzed

In this work, we report on the diverse optical parameters of Mn2O3 thin films prepared by nebulized spray pyrolysis technique by the effect of spray solution concentration. X-ray diffraction study confirmed the Mn2O3 films belong to cubic structure. The Raman vibrational band observed at 636 cm−1 is related with the symmetric stretching of Mn–O bond of trivalent manganese ions (Mn3+). The surface morphological

The fiber-optic sensing structures based on modal interference have been widely applied in the measurement of refractive index, liquid level, temperature, gas concentration, and other parameters. In most studies, the sensor's sensing principles are summarized as the change of the effective refractive index of the cladding caused by the measured parameter, which will affect the sensing spectrum. However

Nanocrystalline Eu-doped PrB6 ultrafine powders have been successfully fabricated through solid-state chemical reaction of Eu2O3, PrCl3 and NaBH4 as raw materials. The optical absorption properties of the synthesized samples were investigated by experimental measurement and theoretical calculation. As a result, a strong red-shift of transmittance wavelength of nanocrystalline PrB6 is achieved via altering

Hopping conductivity in crystalline semiconductors has been parameterized and there is an analytic expression for conductivity, suitable at very low temperatures. For the arbitrary temperatures, the analytic expression is not available. This work parameterizes the hopping conductivity using two parameters called the effective hopping energy and the effective hopping distance. This report presents a

First principles calculations on Sc2CrB6 crystal revealed the existence of Dirac Cone in its electronic structure for the first time. The compound has an interesting crystal structure with 2D boron layers with hexagonal, pentagonal, heptagonal boron rings sandwiched between the metal layers. Calculations show that the compound has a mixed covalent and metallic nature of the bonding. Also, ground state

We study the effects of strain and oxygen vacancy on the electronic structure of the (SrMmO3)2/(LaAlO3)2.5 heterostructure based on the first-principles calculations of density functional theory. The results show that different strains change the occupation of the eg orbitals of Mn, which makes the system have different magnetic ground states and electronic properties. It is also found that the conductivity

BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional characterization of the polar phonon modes is ambiguous and often misinterpreted. By combining Raman, Neutron and X-ray diffraction, dielectric spectroscopic observations with

Elastic constants, elastic anisotropy and thermal properties of heavy Fermi compounds CePtSix were computed by first-principles calculation based on density functional theory. We calculated the elastic constants of CePtSix compounds using the Viogt-Reuss-Hill approximation method. Vickers hardness is calculated by theoretical model. By introducing the 3D surface construction and its projection of the

Structural, elastic, electronic and magnetic properties of the transition metals based perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os, Ir) are investigated using advanced exchange-correlation methods based on density functional theory (DFT). The calculated structural parameters are found consistent with the experiments. The elastic properties reveal that these compounds are anisotropic, mechanically

A novel supercapacitor based on cerium sulfide and graphene oxide nanocomposite was synthesized with high power density by hydrothermal method in the existence (presence) of Graphene oxide (GO). The Graphene based materials have been assumed to be auspicious candidate for renewable energy applications as due to its unique monolayer bonding configuration of graphene oxide it provides large surface area

Large-sized multiferroics Pb(Fe1/2Nb1/2)O3 (PFN) single crystal was grown by Bridgeman method in order to understand the giant dielectric response by investigating the electrical conductivity and dielectric properties. The synchrotron radiation soft x-ray absorption spectrum revealed the valence states of Fe in PFN crystal. PFN exhibits semiconductor behaviors in the thermal active electrical conductivity

The single crystals of pyridine-2-carboxylictrichloroacetate (P2CT) were synthesized using standard method at room temperature. Nucleation parameters such as, radius of critical nucleus, nucleation rate, and interfacial and volume free energy has been estimated. The solubility of the crystal at different temperatures is analyzed. Thermodynamic parameters from vibration analysis are compared with the

Nitrogen and carbon play an important role in the oxidation of Ti-Al intermetallic alloys in air. The insertion and diffusion of these elements in the γ-TiAl phase are investigated by first-principle computations. The accommodation of C and N atoms in several likely interstitial positions has been evaluated using density functional theory (DFT) calculations. The results show that both carbon and nitrogen

This paper reports a series of Cr4+: LiInGeO4, based on a high-temperature solid-phase synthesis method and the effect of LiInGeO4-doped Cr4+ ions on the spectral properties and luminescence colors in the near-infrared region. Under 808 nm excitation, the emission spectra showed a broad band at 1000–1500 nm, with a maximum peak occurring at 1218 nm due to the 3T2→3A2 transition of Cr4+ ions. The lifetime

The research work demonstrates the facile fabrication of nickel molybdates (NiMoO4) nanocatalyst via greener approach using moringa oleifera extract as chelating agent. The phase and crystalline structure, functional groups, morphology were characterized using characterization tools. The XRD patterns confirms the monoclinic phase structure of α-NiMoO4 with the crystallite size of ~18 nm. The existence

A new type of terahertz switchable metamaterial is proposed with dual functions. By introducing vanadium dioxide possessing insulator-to-metal transition, the designed metamaterial can be switched from a dual-band absorber to an analog of electromagnetically induced transparency. When vanadium dioxide is in the conducting state, the designed structure works as a dual-band absorber with 100% absorptance

ZnO flower-like nanostructures have been successfully synthesized by a new and facile hydrothermal method. Their crystal structures and photocatalytic performance were also investigated. The amount of surfactant cetyltrimethyl ammonium bromide (CTAB) added to the precursor had an important effect on the ultimate morphology of the ZnO flower-like nanostructures. As the CTAB amount increased, the petals

In this manuscript, we have investigated the electronic and optical properties of Stanene and hexagonal Boron Nitride (Sn/h-BN) heterostructure using the Projected Augmented Wave (PAW) method within the framework of density functional theory (DFT). van der Waals forces are also considered to counter the inter-layer interactions between Sn and h-BN. The significant band gap opening has been observed

Metal-doped zinc oxide nanostructures (ZONSs) of schemes CuxZn1−xO and MgxZn1−xO (x = 0, 0.01, 0.1 and 0.5 M) were synthesized via co-precipitation technique. The structural parameters of as-prepared ZONSs were investigated from XRD technique and doping concentration limit for both types of dopant was found, causing a shift in the Eg value based on the availability of density of states for that dopant

Sm3+, Ce3+ singly doped and Ce3+-Sm3+ co-activated LaSi3N5 were synthesized by a solid-state reaction method. The crystal structure, morphology and luminescent properties of the corresponding samples are characterized. The photoluminescence results demonstrate that LaSi3N5:Ce3+ phosphor has a broadband excitation spectra and emission spectra with peak at 418 nm, while LaSi3N5:Sm3+ phosphor demonstrates

Ge25Se75 chalcogenide films have been prepared using thermal evaporation method. X-ray diffraction (XRD) analysis shows polycrystalline natureof the annealed Ge25Se75 chalcogenide films at 340 °C. The significant transmittance of Ge25Se75 films at 1000 nm suggested the using of this material as an effective color filters. The indirect transition is the adopted mechanism of the electron transition for

We present a tight-binding model study of a two-terminal graphene nanopore device for sequential determination of DNA bases. Using Green’s function technique we investigate the changes in electronic transport properties of the device due to insertion of different nucleotides into the nanopore created within a zigzag graphene nanoribbon. First we try to characterize the device in static condition and

We analyse the interaction of an electron with a nonuniform electric field under the influence of a cut-off point induced by the topology of a spiral dislocation. We show that the presence of the cut-off point yields eigenvalues of energy which are infinitely degenerated. Besides, we show that the energy eigenvalues are influenced by the topology of the defect even though there is no interaction between

We report the possibility of room temperature d0Dilute Magnetic Semiconductor (d0DMS) behavior in organic capped Zinc Oxide (ZnO) nanoparticles. The uncapped and organic capped ZnO nanoparticles were prepared through a simple chemical synthesis technique. Tri-n-Octyl Phosphine Oxide (TOPO) and Dodecyle amine (DDA) were used as the capping agents. X-ray diffraction studies reveal that the organically

The low-frequency vibration isolation of a new hybrid phononic crystal plate are numerically and experimentally demonstrated in this paper. The proposed structure is composed of two types of periodic double-sided composite resonators deposited on a two-component plate. The dispersion relations, transmission spectra, and displacement fields of the eigenmodes are calculated by the finite element method

CaNb2O6:Tb3+ green phosphors have been successfully fabricated via the traditional solid-state synthesis, where the nanocrystalline TbB6 is used as efficient activator. The doping effects of nanocrystalline TbB6 on the phase composition, the microstructure and photoluminescence of as-prepared phosphors were characterized by means of Rietveld refinement XRD, FESEM and photoluminescence measurements

Understanding the microscopic impact of catalysis on the de-hydrogenation process of hydrides is crucial for the development of hydrogen storage materials. In this paper, density functional theory calculations are employed to study the adsorption and dissociation of the AlH4 cluster, which is the building block of many complex hydrides, on a series of transition metal surfaces. We find that the hybrid

In this paper, we have studied the magnetic and thermodynamic properties of the ferrimagnetic mixed spin-1/2 and spin-1 core-shell fullerene-like structure X20 with diluted magnetic surface by using Monte Carlo simulation. We have discussed the curves of temperature dependence of the magnetization, susceptibility, internal energy and specific heat under the influence of anisotropy, exchange coupling

Upconversion (UC) emission of Er–Yb doped strontium tungstate (SrWO4:Er3+-Yb3+) thin films on silicon substrates prepared by the radio frequency (RF) magnetron sputtering method using different RF powers has been investigated and reported. The X-ray diffraction patterns showed that the tetragonal phase of SrWO4 formed with an improvement in the crystallinity of the films at higher RF power. Atomic

Gas sensors based on Quartz Crystal Resonator device coated with TiO2/Graphene-Oxide (GO) films were fabricated to sense ethanol, ammonia, and nitrogen at room temperature. TiO2 nanostructures, as gas sensing film, were fabricated by drop casting TiCl4 aqueous solution with different concentrations, and analyzed by SEM, TEM, XRD and profilometer. Exposed to the above mentioned gases, the responses

In this study, C29H32O17 was deposited onto p-type Si crystal to obtain Al/(C29H32O17)/p-Si (MPS) structures. The complex-dielectric-constant (ε′ and ε″), loss-tangent (tanδ), electric-modulus (M′ and M″) and ac electrical-conductivity (σac) of these structures were investigated using impedance-dielectric-spectroscopy. All these parameters were found strong function of frequency and voltage due to

A crystalline triazine organic framework (CTF-1) has been synthesized experimentally (Angewandte International Edition chemie, 2007, 47, 3450–345). However, there are few researches on it as a photocatalyst. The electronic structure and optical properties of CTF-1 were studied by first-principles calculations. Through the band edge and the absorption spectrum of CTF-1, we found that it can be used

Barium strontium cobaltite (BSC) (Ba0.5Sr0.5CoO3−δ) samples were successfully produced through modified chemical synthesis procedures. The methods used are hydrothermal, without water and surfactant (WOWS) sol-gel and co-precipitation technique. The effect of different synthesis procedures on structure, morphology and electrical conduction behaviour of BSC samples was studied. X-Ray diffraction showed

The 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene) is a promisor p-type solution-processable molecular semiconductor whose electrical properties are highly dependent on its morphology. Unfortunately, there is a great difficulty in controlling the TIPS-pentacene crystallization because it is extremely affected by many factors, as the deposition method, the solvent type, and others. Here

In this study, CZTS thin films were fabricated by sputtering a single quaternary target followed by a sulfurization process, the compositional disparity in the sputtered films and sulfurized samples at different argon flow rates was investigated by EDX. The prepared CZTS thin films are then characterized by XRD, Raman scattering, SEM, and UV–Vis spectroscopy. It shows that the CZTS thin film deposited

We have synthesized DyMnO3 thin films using a sol gel method. Our goal was to evaluate the spatial patterns of the films as a function of the annealing temperature. The results reveal that from 800 °C, the films present pure orthorhombic structure with decreasing of nanocrystal size. The topography shows that films sintered at higher temperatures have greater surface roughness, negative asymmetries

In this paper, we report the band gap tailoring of naturally available muscovite mica by ultra-low energy (300 eV) Ar+ ion sputtering at normal ion incidence. The muscovite mica is an insulating material (wide band gap ∼ 6 eV) having various potential applications from biological substrate deposition to electronic device fabrication. The first monolayer of mica is modified by ultra-low energy ion beam

The topological evolution and annihilation mechanism of the three-, four- and five-sided grains are studied by using the phase field crystal (PFC) model. Both the large-angle and small-angle grain boundaries are discussed during the grain annihilation process. The results show that for the large-angle grain boundaries, grain annihilation is achieved through grain boundaries migration and absorption

In this work, we investigated the aluminum content effect on optical, electrical and dielectric properties of mixed metal oxides (MMOs), derived from calcination at 726 K of solid solution series of nitrate intercalated Mg1-xAlx Layered Doubles Hydroxides (x = 0.167, 0.20, 0.25, 0.33). Subsequently, the MMOs were characterized by X-Ray Diffraction, and analyzed by Inductively Coupled Plasma, Scanning

This paper presents the frequency dielectric measurements of the N type ternary semiconductor compound of Cu5In9Se16 in order to analyze the mechanisms of charge transport and dielectric losses. The universal laws of Elliot and Jonscher are used to identify the conduction mechanisms. The experimental data agree with the theoretical models of hopping and polaron tunneling. The values of some parameters

Sensitivity is very important while designing any biosensor. We present a tunable and highly sensitive absorbing metasurface for sensing hemoglobin biomolecules. The metasurface is based on phase change material made using different alloy combinations of Ge2Sb2Te5 (GST). Hemoglobin biomolecules are sensed using the perfect absorbing metasurfaces. Three metasurfaces made up of C-shape split-ring resonator

A tri-metallic nano-particles (NPs) involving Silver, Iron and Nickel (Ag:Fe:Ni) was successfully synthesized using a wet chemical reduction method. The synthesized nano-composite (Ag:Fe:Ni) has exhibited polycrystalline morphology in powder form, which was used as nano-composite in a P3HT:PCBM blend solar absorber layer of the thin film organic solar cell (TFOSC) to enhance the collection of photons

In this study, undoped and Mn doped ZnS films were grown on microscope glass substrates at substrate temperature of 400 ± 5 °C by using a low cost Ultrasonic Spray Pyrolysis technique, and the effect of Mn doping on some physical properties of ZnS films was investigated. Structural, optical, electrical and morphological properties of all films were analyzed using X-ray diffractometer (XRD), UV–Vis

There is a need for an advanced and novel new generation thermoelectric materials with improved properties over conventional systems. This work describes the solid-state synthesis of mono-phase and high dense (>97%) nanocrystalline lead-tin-selenium-tellurium (PbSnSeTe) high entropy alloy (HEA) combining 5 h of mechanical alloying (MA) and 11 min of spark plasma sintering (SPS). High configurational

Scientific review of laser protective materials is currently primarily focused on improving linear transmittance and developing the optical limiting ability. Due to its unique large π electronic conjugated structure, phthalocyanine has become a successful optical limiting material. Thin films of manganese (III) phthalocyanine chloride (MnPcCl) were formed on FTO substrates using traditional thermal