Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbon anodes in lithium-ion batteries.

Enhancement of the ionic conductivity and reduction of diffusion barriers of lithium-ion batteries are crucial for improving the performance of the fast-growing energy storage devices. Recently, the fast-charging capability of commercial-like lithium-ion anodes with the smallest modification of the current manufacturing technology has been of great interest. We used first principles methods computations with density functional theory and the climbing image-nudged elastic band method to evaluate the impact of an external electric field on the stability, electronic band gap, ionic conductivity, and lithium-ion diffusion coefficient of penta-graphene nanoribbons upon lithium adsorption.

Optical, magnetic, and transport properties of two-dimensional III-nitride semiconductors (AlN, GaN, and InN) due to acoustic phonon scattering.

In this paper, the magneto-optical transport (MOT) properties of III-nitride Pöschl-Teller quantum well (QW) semiconductors, including AlN, GaN, and InN, resulting from the acoustic phonon interaction are thoroughly investigated and compared by applying the technique of operator projection. In particular, a comparison is made between the Pöschl-Teller QW results and the square QW ones. The findings demonstrate that the MOT properties of III-nitride QW semiconductors resulting from acoustic phonon scattering are strongly influenced by the quantum system (QS) temperature, applied magnetic field, and QW width.

Piezoelectric GaGeX (X = N, P, and As) semiconductors with Raman activity and high carrier mobility for multifunctional applications: a first-principles simulation.

In the present work, we propose GaGeX (X = N, P, As) monolayers and explore their structural, vibrational, piezoelectric, electronic, and transport characteristics for multifunctional applications based on first-principles simulations. Our analyses of cohesive energy, phonon dispersion spectra, and molecular dynamics simulations indicate that the three proposed structures have good energetic, dynamic, and thermodynamic stabilities. The GaGeX are found as piezoelectric materials with high piezoelectric coefficient of -1.

Monolayers SnTeX (X = P, As) as promising materials for photocatalytic water splitting and flexible devices: a DFT study.

First principles calculation was performed to study the SnTeX (X = P, As) monolayers. Structural investigation confirms the stability of the two monolayers with Young's modulus in the range of 30.34-33.

Thermophysical properties of polyethylene glycol oligomers molecular dynamics simulations.

Polyethylene glycol (PEG) is a versatile chemical with numerous applications in various fields, including biomedical research, pharmaceutical development, and industrial manufacturing. Molecular dynamics (MD) is a powerful tool for investigating the thermophysical properties of PEG molecules. In this study, we employ the General AMBER force field (GAFF) to perform MD simulations on various PEG oligomers, focusing on the calculation of density, self-diffusion coefficients, shear viscosity, and thermal conductivity.

Large piezoelectric responses and ultra-high carrier mobility in Janus HfGeZH (Z = N, P, As) monolayers: a first-principles study.

Breaking structural symmetry in two-dimensional layered Janus materials can result in enhanced new phenomena and create additional degrees of piezoelectric responses. In this study, we theoretically design a series of Janus monolayers HfGeZH (Z = N, P, As) and investigate their structural characteristics, crystal stability, piezoelectric responses, electronic features, and carrier mobility using first-principles calculations. Phonon dispersion analysis confirms that HfGeZH monolayers are dynamically stable and their mechanical stability is also confirmed through the Born-Huang criteria.

Structural, optical, magnetic properties and energy-band structure of MFeO (M = Co, Fe, Mn) nanoferrites prepared by co-precipitation technique.

MFeO (M = Co, Fe, Mn) nanoparticles were successfully formed through the chemical co-precipitation technique. X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray analysis were used to investigate samples' structural properties. The investigated structural properties included phases formed, crystallite size, cation distribution, hopping length, bond length, bond angle, edge length, and shared and unshared octahedral edge length.

The LiTiO and LiZrO composite as a high-performance anode for alkali-ion batteries: a molecular dynamics study.

The current development of technology has highlighted the necessity of compounds that enhance the durability and performance of alkali-ion batteries. The anodes of these batteries need to overcome the challenges of low dc-conductivity at ambient temperatures and interfacial resistance between the solid-state electrolyte. By conducting large-scale molecular dynamics simulations, we investigated the transport properties of LiTiO and LiZrO mono- and bi-crystals, as well as LiTiO@LiZrO composites.

NaMCl rock-salt compounds with M = Mg, Ca, Ba, Zn, Sr as components for solid-state sodium ion batteries.

We investigate a new series of rock-salt type structures, NaMCl with M = Mg, Ca, Ba, Zn and Sr using advanced atomistic simulations. Calculated results show a direct relationship between the size of the M cation and lattice parameters as well as the defect formation energy variation. The NaCl Schottky defect type is highly favourable, and the NaBaCl structure possesses the lowest values of defect formation energies.

Vacancy-and doping-mediated electronic and magnetic properties of PtSSe monolayer towards optoelectronic and spintronic applications.

Developing new multifunctional two-dimensional (2D) materials with two or more functions has been one of the main tasks of materials scientists. In this work, defect engineering is explored to functionalize PtSSe monolayer with feature-rich electronic and magnetic properties. Pristine monolayer is a non-magnetic semiconductor 2D material with a band gap of 1.

Management of a severe skeletal open bite case using temporary anchorage devices and multiloop edgewise arch wire technique.

The primary cause of complex AOB malocclusion is typically a combination of dental, skeletal, functional, and habitual factors. Open bite correction is a challenging treatment due to its complexity and the requirement for long-term stability, therefore, multidisciplinary treatment is often the best option for achieving stable esthetic outcomes.

Adsorption effects of acetone and acetonitrile on defected penta-PdSe nanoribbons: a DFT study.

Using DFT calculations, the structural and electronic properties of the ZZ7 p-PdSe nanoribbons (ZZ7) with the four kinds of vacancy defects, including ZZ7-V, ZZ7-V, ZZ7-V, and ZZ7-V are studied, in which their stability, diverse geometries, and altered electronic properties are determined through the formation energies, optimal structural parameters, electronic band structures, and DOSs. Specifically, the formation energies of all studied systems show significant negative values around -3.9 eV, evidencing their good thermal stability.

Study on the association and phase separation behavior of surfactants and promethazine hydrochloride: impact of ammonium electrolytes.

In the current study, the association and phase separation of cationic tetradecyltrimethylammonium bromide (TTAB) and nonionic Triton X-100 (TX-100) surfactants with promethazine hydrochloride (PMH) were investigated in aqueous ammonium-based solutions. The micellization nature of the TTAB and PMH drug mixture was examined by evaluating critical micelle concentration (CMC) and counterion binding extent () at different salt contents and temperatures (298.15-323.

Formation of pyramidal structures through mixing gold and platinum atoms: the AuPt clusters with + = 10.

The geometric and electronic structures of a small series of mixed gold and platinum AuPt clusters, with + = 10, were investigated using quantum chemical methods. A consistent tetrahedral pyramid structure emerges, displaying two patterns of structural growth by a notable critical point at = 5. This affects the clusters' electron population, chemical bonding, and stability.

First-principles study of indium nitride monolayers doped with alkaline earth metals.

Element doping has been widely employed to modify the ground state properties of two-dimensional (2D) materials. In this work, the effects of doping with alkaline earth metals (AEMs) on the structural, electronic, and magnetic properties of indium nitride (InN) monolayers are investigated using first-principles calculations based on density functional theory. In a graphene-like honeycomb structure, the InN monolayer possesses good dynamical and thermal stability, and exhibits an indirect gap semiconductor character with a band gap of 0.

The effect of MnCO on the gain coefficient for the I → I transition of Er ions and near-infrared emission bandwidth flatness of Er/Tm/Yb co-doped barium zinc silicate glasses.

The roles of Mn ions in the MnCO compound, leading to the formation of an Mn-Yb dimer and affecting the gain coefficient for the I → I transition of Er ions and near-infrared (NIR) emission bandwidth flatness of Er/Tm/Yb co-doped in SiO-ZnO-BaO (SZB) barium zinc silicate glasses, were investigated in this work. The composition of all elements from the original raw materials that exist in the host glasses was determined using energy-dispersive X-ray spectroscopy (EDS). Under the excitation of a 980 nm laser diode (LD), the NIR emission of Er/Tm/Yb-co-doped SZB glasses produced a bandwidth of about 430 nm covering the O, E, and C bands.

Electron density mapping of boron clusters convolutional neural networks to augment structure prediction algorithms.

Determination and prediction of atomic cluster structures is an important endeavor in the field of nanoclusters and thereby in materials research. To a large extent the fundamental properties of a nanocluster are mainly governed by its molecular structure. Traditionally, structure elucidation is achieved using quantum mechanics (QM) based calculations that are usually tedious and time consuming for large nanoclusters.

Differences between surfactant-free Au@Ag and CTAB-stabilized Au@Ag star-like nanoparticles in the preparation of nanoarrays to improve their surface-enhanced Raman scattering (SERS) performance.

In this study, we assessed the controlled synthesis and efficacy of surface-enhanced Raman scattering (SERS) on two distinct types of star-like Au@Ag core-shell nanoarrays. These nanoarrays were designed based on gold nanostars (AuNSs), which were synthesized with and without CTAB surfactant (AuNSs-CTAB and AuNSs-FS, respectively). The AuNS-FS nanoparticles were synthesized a novel modification process, which helped overcome the previous limitations in the free-surfactant preparation of AuNSs by significantly increasing the number of branches, increasing the sharpness of the branches and minimizing the adsorption of the surfactant on the surface of AuNSs.

Determination of the crystalline size of hexagonal LaSrMnO ( = 0.3) nanoparticles from X-ray diffraction - a comparative study.

The electronic, magnetic, optical and elastic properties of nanomaterials are governed partially by the crystallite size and crystal defects. Here, the crystalline size of hexagonal LaSrMnO ( = 0.3) nanoparticles was determined using various methods.

Association behavior and physico-chemical parameters of a cetylpyridinium bromide and levofloxacin hemihydrate mixture in aqueous and additive media.

The investigation of the micellization of a mixture of cetylpyridinium bromide (CPB) and levofloxacin hemihydrate (LFH) was carried out by a conductivity technique in aqueous and aq. additive mixtures, including NaCl, NaOAc, NaBenz, 4-ABA, and urea. The aggregation behavior of the CPB + LFH mixture was studied considering the variation in additive contents and the change in experimental temperature.

The solvent effect on the morphology and molecular ordering of benzothiadiazole-based small molecule for inkjet-printed thin-film transistors.

A small molecule organic semiconductor, D(D'-A-D') comprising benzothiadiazole as an acceptor, 3-hexylthiophene, and thiophene as donors, was successfully synthesized. X-ray diffraction and atomic force microscopy were used to investigate the effect of a dual solvent system with varying ratios of chloroform and toluene on film crystallinity and film morphology inkjet printing. The film prepared with a chloroform to toluene ratio of 1.