A first-principles theoretical study of the enhanced electronic and magnetic properties of a single-layer CdS (denoted as SL-CdS) was conducted via Li substitutional doping at possible sites. Previous work shows that SL-CdS is a non-magnetic and direct bandgap semiconductor. Our work demonstrated that electronic bandgap tuned to smaller and larger values, e.g., the calculated bandgap (pseudo bandgap)

Accurate descriptions of the structure, electronic properties and thermoelectric (TE) properties of transition-metal nitride halides MNBr (M = Zr, Hf) monolayers are calculated using the full-potential linearized augmented plane-wave (FP-LAPW) method within both generalized gradient approximation (GGA) and Tran–Blaha modified Becke–Johnson (TB-mBJ) approximation. The band structure shows that all MNBr

An in-depth understanding of the water and mineral interaction is indispensable for many fields including enhanced oil recovery, global carbon cycle, and environment sustainability. In this work, using first-principles calculations based on density functional theory supplemented with semiempirical DFT-D2 dispersion corrections, we study the structural, energetic, electronic, and optical properties

Crystal structure characterization, lattice potential energy, conductivity relaxation and electric conduction mechanisms of the new alkaline earth metal organic-inorganic hybrid, [(CH2)7(NH3)2] CaCl4 are presented. The new hybrid crystallizes in a triclinic system (S.G. P¯1) with two molecules per asymmetric unit cell (Z = 2). Crystallographic parameters are: a = 7.029 Å, b = 8.003 Å, c = 14.039 Å

The fatigue resistance of pseudo-ternary single crystal 0.22Pb(In1/2Nb1/2)O3-0.53Pb(Mg1/3Nb2/3)O3-0.25PbTiO3 (PIMNT) is tested by a “two-step poling process” – alternate current poling (ACP) with different cycles followed by direct current poling (DCP). The remnant polarization of the hysteresis loop decreases significantly and then does not change, and the coercive field raises with increasing polarization

The photocatalytic degradation of organic impurities is a promising eco-friendly system for wastewater treatment. Herein, the CuO coupled g-C3N4/TiO2 ternary heterostructure nanocomposites (NCs) were effectively synthesized by facile hydrothermal strategy. The powder XRD, FT-IR, HR-TEM, FE-SEM with EDX, high-resolution XPS, UV–Vis DRS, BET and PL spectra analyses confirm the effective construction

Following an experimental work, we investigated the sensing performance of a zinc oxide nanosheet (ZnON) in detection of the toxic chlorobenzene (CB) gas using dispersion-corrected TPSS, M06-2X, ωB97X-D, PBE, and B3LYP density functionals. We showed that the pristine ZnON cannot sense the CB gas, but the Pt atom decoration on the ZnON surface significantly increases the ZnON sensitivity in agreement

Construction of heterojunction and design of its architecture are effective strategies to improve the catalytic performance of photocatalyst. Herein, BiOBr/Bi2O4 p-n heterojunction was fabricated by a co-precipitation method, in which two-dimensional (2D) BiOBr nanosheets sheathed well on the surface of quasi-one-dimensional (1D) Bi2O4 submicrorods, forming a three-dimensional (3D) hierarchical structure

Sn-doped hematite (α-Fe2O3) nanoparticles of fairly uniform and Sn-dependent size and shape were synthesized via a simple combination of hydrothermal co-precipitation and calcination. The effects of Sn doping on the unit cell size, crystallinity, particle size and shape, as well as the magnetic, optical and photocatalytic properties of hematite nanoparticles were analyzed. The incorporation of Sn4+

Phase separation of amorphized sodium tin silicate and the reduction of tin oxide by heat treatment in hydrogen were characterized. An amorphous powder was prepared by planetary ball milling of a mixture of SnO and sodium disilicate glass (Na2O–2SiO2). xSnO-(100-x)/3Na2O-2 (100-x)/3SiO2 system with x composition less than 55 was confirmed to be amorphous. The amorphous powder was heat-treated in H2/N2

We report a first principle investigation on the new type of ternary semiconductor alloys Na6ZnX4 (X = O, S, Se). Structural and elastic properties show that these elements present low formation energy and it's mechanically stable. The obtained electronic energy band gap results show direct electronic transition along the Γ-symmetry direction involving X-s states (X = O, S, Se) in the valence band

Mn 2+, Co2+ ions double doped ZnS was obtained via co-precipitation technique under room temperature. The doping concentration of Mn2+ was fixed as 2 at. wt% and Co2+ was varied from 0 to 3%. The synthesized products were analyzed using XRD, SEM, EDX, UV–vis optical study, FT-IR spectra and PL spectra. The synthesized nanostructures size was determined from XRD results and they were in the range of

Lead-free piezoelectric ceramics, 0.5Ba0.8Ca0.2TiO3-0.5BaTi0.8Sn0.2O3-0.02Pr6O11-xLa2O3 (x = 0–0.06), were fabricated by solid-state sintering method. The effects of La2O3 addition on the phase structure, microstructure and electric properties of the ceramics were studied. The X-ray diffraction and Raman spectrum analyses revealed that La3+ ions diffused into the lattice to form a stable solid solution

In this paper, we reported the results of structural and electrical properties of Pr1–xEuxMnO3 (PEMO; x = 0.10, 0.30 and 0.50) manganites, synthesized by conventional solid-state reaction method. Structural studies revealed a mixed-phase nature (with some impurity phase) in all PEMO samples, having a rhombohedral and orthorhombic structure. The unit cell volume decreased slightly with Eu content in

At present, transition metal oxides are the most potential electrocatalytic materials. However, its poor conductivity and few active sites hinder its development in various fields. Therefore, the CoO/MnO heterostructures with abundant oxygen vacancies were prepared on the three-dimensional nickel foam by hydrothermal and vacuum annealed methods. Electrochemical studies reveal that Co:Mn = 1:1@NF has

Hydration of anhydrous LiSCN by stoichiometric amounts of water vapor leads to the formation of LiSCN ⋅ 1 H2O. At room temperature, LiSCN ⋅ 1 H2O crystallizes in the monoclinic space group C2/m with a = 15.0271(3) Å, b = 7.5974(1) Å, c = 6.7070(1) Å, β = 96.147(6) ° and V = 761.32(2) ų (α-phase). At 49 °C, the material transforms into a high temperature β-phase with the orthorhombic space group Pnam

Ce0.8Sm0.2O2-δ (SDC), Ce0.8Pr0.2O2-δ (PDC), and Ce0.83Sm0.085Pr0.085O2-δ (SPDC) samples were synthesized through a low-combustion sol-gel process modified using sucrose and pectin. Rietveld refinement of the samples' powder X-ray diffraction patterns showed a single phase with a cubic structure. Transmission electron microscopy images showed a particle size of around 23–38 nm, and these results were

In this study, polymer dispersed liquid crystal (PDLC) films comprising a phase separated low molecular weight thermotropic liquid crystal (LC) and high molecular weight polymer were, prepared using the polymer–induced phase separation method. In order to enhance the optical efficiency of the PDLC films, LC was doped with dichroic azo dye. Various characterization techniques were employed to determine

The aim of this work is to obtain and characterize a composite material using an environmentally friendly matrix and green processes. To this end, different composites of as-received commercial graphite flakes (G) and nickel nanoparticles (Ni NPs) have been prepared by a one-step soft synthesis and by mechanical mixing. The properties of the composites have been compared by means of X-ray diffraction

The dielectric properties and thermostable characteristics of 15 rare earth oxides are systematically investigated in microwave fields. Results indicate that the Pr6O11 of the light and Tb4O7 of the heavy rare earth oxides show excellent responsiveness to microwaves, both start to surge after 500 °C, with dielectric constant values of 10.814 and 10.157 (F/M) at 800 °C, respectively, meaning that it

The degradation of organic dye molecules through the photocatalysis process has been explored widely by researchers. There have been many attempts to create photocatalyst material that meets the qualities required, one of which is the synthesis of TiO2 nanocomposite. In this study, modifications on TiO2 were made to enhance its photocatalytic activity, namely by exposing the (001) crystal facet of

Laser fragmentation of Ag2O micropowder in water has been experimentally explored. Ag2O nanoparticles (NPs) obtained using this strategy were characterized using optical spectroscopy and transmission electron microscopy (TEM). High-resolution TEM images indicate that laser exposure leads to the partial reduction of Ag2O to metallic Ag. As a result, some NPs exhibit a core-shell structure with a metallic

In this study, we have investigated the structural, electronic, optic and thermoelectric properties of impurity doped Mg2Ge compounds. The calculations have been performed by using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The thermoelectric properties are investigated BoltzTrap code. We have calculated lattice parameters, band gap

Sodium vanadium fluorophosphate (NaVPO4F) has got greater scientific attention as cathode material for sodium-ion batteries owing to its open framework structure, elevated redox potential, and high theoretical capacity. In this article, the designing and development of carbon-decorated NaVPO4F (NaVPO4F@C) composites were carried out via facile solution technique, followed by a solid-state reaction

Nanocrystalline zinc peroxide (nano-ZnO2) was synthesized through a hydrothermal process and comprehensively studied using several experimental techniques. Its crystal structure was characterized by X-ray diffraction, and the average crystallite size of 22 nm was estimated by Rietveld refinement. The temperature-dependent local environment around zinc atoms was reconstructed using reverse Monte Carlo

The iron-based compounds GdFe2−x(Cu,Cr)x (x = 0, 0.1, 0.15 and 0.2) were synthesized successfully by means of arc-melting and annealing at 800 °C for one week. The structural, magnetic and magnetocaloric properties of these intermetallic compounds were investigated systematically in detail using X-ray powder diffraction (XRD) analysis, Scanning electron microscopy (SEM) equipped with Energy dispersive

The aqueous extract of Phoenix roebelenii palm leaves has been utilized for the first time as an effective chelating/stabilizing agent used to synthesize zinc oxide nanoparticles (ZnO NPs) via a green chemistry approach. The physical properties of the nanoparticles were examined using X-ray powder diffraction (XRD), diffuse reflectance spectroscopy (DRS), high-resolution transmission electron microscopy

Appropriate graphene were added to the LaY2Ni9.5Mn0.5Al0.5 alloy by mechanical ball milling in order to enhance discharge performance of the raw alloy. The effects of the addition of graphene on the electrochemical and dynamic properties were discussed. The results showed that the LaY2Ni9.5Mn0.5Al0.5 alloy was composed of Gd2Co7 and Ce2Ni7 phase. The addition of graphene and ball milling treatment

Employing the spin density functional theory calculations we have investigated the electronic and optical properties of multifunctional R3c AFeO3 (A = Sc or In) compounds in order to understand their potential for photovoltaic applications. Due to a lack of experimental information about these properties, we used a well-documented, isostructural BiFeO3 compound as a benchmark to be compared with. To

Herein, various BiFeO3 morphologies, including sheet-like, coral-like and rod-like structures, were synthesized via co-precipitation (CP), hydrothermal (HT), and sol-gel (SG) synthesis routes, respectively. The as-synthesized samples were characterized by physicochemical techniques to investigate their crystal structure, optical and photoelectrochemical properties. The SG-BiFeO3 sample exhibited remarkable

Here, we report MAX phases' surface properties, which are essential for thin-film technology due to their excellent resistance to high-temperature oxidation, corrosion, and wear. The surface stability, electronic, and optical properties of 0001-surfaces in M2AC (M = Zr, Hf, Cr; A = Al, Ga) are investigated and compared with their bulk counterparts. The interplay between chemical bonding and charge

Z-scheme heterojunction was successfully constructed with (001)-TiO2 and g-C3N4 via electrostatically self-assemble. Z-Scheme heterojunction nanocomposites improve separation efficiency of photogenerated e−-h+ pairs, which strengthen visible photocatalytic elimination for Rhodamine B. The g-C3N4 with narrower bandgap not only forms a stable phase interface with (001)-faceted TiO2 nanosheets, but also

ZnO*ZnO2 mixture was prepared by thermal hydrolysis of a zinc peroxo-complex precursor in presence of Sn2+ and Sn4+ ions. The effect of different tin valence states on structure and photocatalytic properties of the resulting products was investigated. All samples before annealing contained ZnO2 and except one sample also SnO2. Microstructural analysis showed a difference in morphology between the two

This paper attempts to understand ethanol and acetone sensing behavior of atmospheric plasma sprayed copper oxide coating. Gas responses toward 300 ppm ethanol (~844%) and 300 ppm acetone (~600%) were observed at 300 °C. Herein, response transients measured at different concentrations (300-25 ppm) were analyzed following Freundlich adsorption isotherm. Further, activation energy of adsorption was correlated