A study of the far-infrared optical properties of rexolite?

The far-infrared optical properties of Rexolite 1422 were characterized at the University of Lowell Research Foundation using Fourier transform spectroscopy. The spectroscopic transmission measurements were performed on a 0.0236 thick sample of material over the submillimeter wavelength region from 10 cm^–1 to 360 cm^–1. Using multiple reflection theory for transmission through an etalon, the frequency dependent complex refractive index of Rexolite is reported.     

Investigation on the nonlinear optical properties of the DCNP/PEK-c guest–host polymer films

The polyetherketone (PEK-c) guest-host polymer thin films doped with 3-(1,1-dicyanothenyl)-1-phenyl-4,5-dihydro-1H-pryazole (DCNP) were prepared. The polymer films were investigated with in situ second-harmonic generation (SHG) measurement. The corona poling temperature was optimized by the temperature dependence of the in situ SHG signal intensity under the poling electric field applying. The temporal and temperature stability of the second-order properties of the poled polymer film were measured by the in situ SHG signal intensity probing. The second-order NLO coefficient L₃₃⁽²⁾=32.65 pm/V at 5=1064 nm was determined by using the Maker fringe method after poling under the optimal poling condition. The dispersion of the NLO coefficient of the guest-host polymer system was determined by the measured value of L₃₃⁽²⁾ at 1064 nm and the two-level model.     

Theoretical study of the trapping efficiency of an optical tweezers array system

Optical tweezers have been a valuable research tool since their invention in the 1980s. One of the most important developments in optical tweezers in recent years is the creation of two-dimensional arrays of optical traps. In this paper, a method based on interference is discussed to form gradient laser fields, which may cause the spatial modulation of particle concentration. The parameters related to the optical tweezers array are discussed in detail and simulated by the Matlab software to show the influence of important parameters on the distribution of particle concentration. The spatial redistribution of particles in a laser interference field can also be predicted according to the theoretical analysis.     

Analysis of the properties of the molecular–cluster xenon mixture in the mesoscopic phase transition region

We report on the results of calculation of the concentrations of cluster subcomponents in a molecular–cluster xenon mixture at temperatures and pressures at which the gas experiences a mesoscopic phase transition. The existence of such a transition follows from singularities of the temperature dependence of viscosity, from the behavior of the cluster thermodiffusion coefficient, and from the features of the distributions of cluster subcomponents in the centrifuge. The mesoscopic phase transition is manifested in the intermediate position of the molecular–cluster mixture between the gas and the liquid judging from its properties in the transition region.     

Investigation on the electronic transport properties of MgS nanotube based molecular devices – a first-principles study

The electronic transport properties of pure MgS nanotube based molecular devices, Mn-substituted nanotubes and Se-substituted nanotubes are investigated using density functional theory. The state of the art of this work is to study the transport properties of MgS nanotubes with substitution impurities across electrodes. The electronic transport properties are discussed in terms of device density of states and transmission spectrum of MgS nanotubes. The effects of Mn substitution and Se substitution in nanotubes are studied. The major contribution to density of states arises only from p orbitals in MgS nanotubes. The substitution effect and bias voltages also have influence in the density of states. The transmission spectrum provides information about the transmission of electrons along the nanotube. The information provided in this work gives a clear vision to fine-tune MgS nanostructures with improved transport property in nanoelectronic device fabrication.     

Closed loops theory on the third-order nonlinear optical property of α- and β- isomers of [M8O26]4−: a TDDFT study

The third-order nonlinear optical (NLO) property of the α- and β- isomers of [Mo₈O₂₆]^4? polyoxometallate ion were studied by DFT/TDDFT method. The second static hyperpolarisabilities, γ_iiii, γ_iijj and γ_mean were calculated by finite-field method as an extension of the usual DFT run, and the results suggest that without any ligands coordinated, the two isomer molecules in high symmetry own modestly large γ values (γ_mean ～5×10^?32esu, 3×10^?32esu, respectively), and the electronic properties of the two isomers were also studied by DFT method for the discussion of the origination of the NLO response, especially the unique effect of the molecular orbital ‘closed loops' on the NLO response.     

The effect of local electronic interaction on the optical properties of boron–nitride nanotubes

We investigate the behavior of optical absorption of boron–nitride nanotubes (6,0) in the context of Hubbard model at the paramagnetic sector. GW approximation has been implemented in order to make self-energy matrix of electronic system. Afterwards, the real and imaginary parts of transverse dielectric functions have been obtained using linear response theory. The results show that the frequency gap in the optical absorption decreases with Coulomb repulsion strength. Moreover the results show that the local Coulomb interaction leads to the appearance of the excitonic effects in the optical spectrum. Finally the effects of electronic concentration on the frequency behavior of imaginary part of dielectric function have been investigated.     

Influence of pressure on the properties of GaN/AlN multi-quantum wells – Ab initio study

Pressure dependence of physical properties of GaN/AlN multi-quantum wells (MQWs) was investigated using ab intio calculations. The influence of pressure was divided into two main contributions: pressure affecting the properties of GaN and AlN bulk semiconductors and an influence on systems of polar quantum wells deposited on various substrates. An influence of hydrostatic, uniaxial, and tetragonal strain on the crystallographic structure, polarization (piezoelectricity), and the bandgap of the bulk systems is assessed using ab initio calculations. It was shown that when a partial relaxation of the structure is assumed, the tetragonal strain may explain an experimentally observed reduction of pressure coefficients for polar GaN/AlN MQWs. The MQWs were also simulated directly using density functional theory (DFT) calculations. A comparison of these two approaches confirmed that nonlinear effects induced by the tetragonal strain related to lattice mismatch between the substrates and the polar MQWs systems are responsible for a drastic decrease of the pressure coefficients of photoluminescence (PL) energy experimentally observed in polar GaN/AlGaN MQWs.     

The effect of Ag adsorption on the structural,electronic, and optical properties of the ZnO(101̅0) surface: A first-principles study

The effect of the Ag adsorption on the structural, electronic and optical properties of the clean ZnO$(10\bar{1}0)$ surface was investigated using the first principles method. The obtained results show that adsorbed Ag atoms transfer charge to the surface which results in a charge accumulation in near-surface region accompanied with a decrease of the work function. On the other hand, our results show that the adsorption of Ag atoms leads also to the new optical absorption peaks in the visible region which could improve ZnO photocatalytical properties.     

The effect of cesium metal clusters on the optical properties of cesium iodide thin films

Cesium metal clusters strongly affect the optical properties of cesium iodide thin films. The metal clusters are formed during film formation by thermal evaporation. The cesium cluster of 30–40 nm in the matrix of cesium iodide insulating thin films results in Surface Plasmon Resonance (SPR). The peak position of these SPR peaks showed a red shift. This was shown to be due to changes in the dielectric constant of CsI resulting from the strains in the films caused by the metal clusters themselves.     

Pressure effect on the structural,electronic and optical properties of the cubic triangular quaternary BNxAsyP1−x−y alloys: First principle study

Predicted results of the structural, electronic and optical properties of the cubic zinc-blende phase of BN, BAs and BP binary compounds and their related ternary and quaternary alloys are presented. The density functional theory (DFT) within full potential linearized augmented plan wave (FP-LAPW) is employed. Different exchange correlation approximations were used to calculate the structural properties as well as the total energies, lattice parameters, bulk modulus and its first pressure derivative. The electronic band structures were treated with the local density approach and Tran Blaha modified Beck-Johnson (TB-mBJ) approximation. A quadratic fit of the lattice parameter, bulk modulus and band gap was performed, where a nonlinear variation with the composition x and y is found. Moreover, the optical properties have been investigated, where the dielectric behavior, the refractive index variations and the loss energy were studied. Furthermore, the electronic and optical properties were computed under hydrostatic pressure. Our results showed great agreement with the previous available experimental and theoretical data found in the literature.     

Direct observation of the anomalous zeeman effect at the X → B transition of molecular iodine by the method of nonlinear laser spectroscopy

Direct observation of the magnetic structure of transitions in molecular iodine is first reported. Using the method of saturated absorption spectroscopy in an external cell with I₂ vapour located in a longitudinal magnetic field we resolved the magnetic structure of the components of the hyperfine structure of the transition

Inclusion of non-orthogonality on the valence bond charge-transfer model for nonlinear optical properties of push—pull molecules

In models based on valence bond theory for predicting nonlinear optical properties of push-pull molecules, the wave functions representing resonance structures are assumed to be orthogonal. We have extended the two-state valence bond charge-transfer model to include non-zero overlap integrals. The resulting model leads to analytic formulae for the polarizability and hyperpolarizabilities, which are related to the overlap and other molecular parameters. In particular we report, as a function of the overlap: (i) relatively weak dependence of the first-order polarizability; (ii) significant variations in both the magnitude and the shape of the response curves corresponding to the second- and third-order polarizabilities. This result may be of relevance in the context of optical switching effects induced by chemical changes (related to the overlap) rather than the more conventional field-induced effect.     

Core–shell nanostructures and nanocomposites of Ag@TiO2: effect of capping agent and shell thickness on the optical properties

Two different shell-forming reagents viz. titanium isopropoxide and titanium hydroxyacylate, have been employed to obtain core–shell nanostructures of Ag@TiO₂. However, nanocomposites were formed when the shell-forming agent, titanium isopropoxide, was added before breaking the micelles. Titanium hydroxyacylate has been used for the first time as a shell-forming agent which resulted in uniform core–shell structures of Ag@TiO₂ with core diameter ranging from 10 to 40 nm and a shell thickness of 10–50 nm. The low rate of hydrolysis of titanium hydroxyacylate than titanium isopropoxide (used in other methods) appears to be responsible for the uniform shell thickness. The presence of capping agent (2-mercaptoethanol) disrupts the formation of a uniform shell structure of Ag@TiO₂. HRTEM, IR, and XPS studies of Ag@TiO₂ synthesized using capping agent show the formation of Ag₂S coated with an amorphous layer of TiO₂. A red shift of 25 and 10 nm was observed in the surface plasmon band of silver for Ag@TiO₂ core–shell structures (compared with that of silver nanoparticles) synthesized using titanium hydroxyacylate and titanium isopropoxide, respectively. The presence of capping agent (2-mercaptoethanol) masks the surface plasmon peak. Photoluminescence studies show an increase in the emission intensity for the core–shell structures when compared to that of TiO₂ nanoparticles.     

Studies on the growth,structural, optical,SHG and thermal properties of γ-glycine single crystal: An organic nonlinear optical crystal

Single crystals of the organic nonlinear optical material γ-glycine have been grown in the presence of Zinc sulphate by slow evaporation technique at ambient temperature for the first time. Bulk growth of γ-glycine single crystals was grown by Top-seeded solution growth method. The γ-phase of glycine was confirmed by powder X-ray diffraction and the FTIR analysis. Elemental analysis CHN was performed to confirm the non-inclusion of zinc sulphate species into the solution. Inductively coupled plasma optical emission spectrometry study (ICP-OES) was employed to quantify the concentration of Zinc element in the grown γ-glycine single crystals. The optical transmission was ascertained from UV–Vis–NIR spectrum. The optical band gap was estimated for γ-glycine single crystal using UV–Vis–NIR study. Differential scanning calorimetry analysis was employed to explore information about thermal stability, phase transition and melting point of the grown crystal. The second harmonic generation relative efficiency was measured by Kurtz and Perry powder technique.     

Efficient full Newton–Raphson technique for the solution of molecular integral equations – example of the SPC/E water-like system

It is shown how a full Newton–Raphson technique speeds up in impressive proportions the iterative resolution of molecular integral equations and makes it possible to reach quadratically complete convergence down to machine precision in a very few cycles. The technique generalises what has been originally proposed by Zerah and extensively used since then with great success for various fluids and mixtures of spherical objects. At each main iteration, the linearised cycle obtained by differentiating the Ornstein–Zernike and the integral equations is itself solved iteratively in terms of Δg^mnl_μν(r) projections. Its solution is reached very rapidly thanks to the powerful biconjugate gradient method and to the absence of any Euler angle manipulation. The virial equation is written in a shape formally different from the standard one, which allows a much higher numerical precision for the pressure without extra numerical work. The complete scheme is illustrated on the popular SPC/E water model.     

Tunability of electronic and optical properties of the Ba–Zr–S system via dimensional reduction

Transition metal sulfide perovskites offer lower band gaps and greater tunability than oxides, along with other desirable properties for applications. Here, we explore dimensional reduction as a tuning strategy using the Ruddlesden–Popper phases in the Ba–Zr–S system as a model. The three-dimensional perovskite BaZrS₃ is a direct gap semiconductor, with a band gap of 1.5 eV suitable for solar photovoltaic application. However, the three known members of the Ruddlesden–Popper series, are all indirect gap materials, and additionally have lower fundamental band gaps. This is accompanied in the case of Ba₂ZrS₄ by a band structure that is more favorable for carrier transport for oriented samples. The layered Ruddlesden–Popper compounds show significantly anisotropic optical properties, as may be expected. The optical spectra show tails at low energy, which may complicate experimental characterization of these materials.     

The effect of hydrogen-bonding cooperativity on the strength and properties of σ-hole interactions: an ab initio study

Ab initio calculations at the MP2/aug-cc-pVTZ level of theory are performed to investigate the effect of hydrogen-bonding cooperativity on the strength and bonding properties of σ-hole interaction in linear FCl???(NCH)_n=2–5, FHS???(NCH)_n=2–5, FH₂P???(NCH)_n=2–5 and FH₃Si???(NCH)_n=2–5 clusters. It is found that the cooperative effects in the hydrogen-bonding tend to strengthen the σ-hole interaction. However, these effects are almost saturated in the larger clusters (n > 5). For a given cluster, the amount of bond contraction in FCl???(NCH)_n is more important than other systems. A nice linear relationship is found between the σ-hole bond energies and absolute ¹⁵N chemical shieldings or spin–spin coupling constants across the σ-hole bond.