Rectangular Unit Cell Research Articles

Origin of Intense Luminescence from Supramolecular 2D Molecular Crystals.

Luminescence enhancement in 2D molecular crystals (2D crystals) is promising for a variety of optical applications, yet the availability is limited because of unclear mechanism and inefficient design strategy of luminescence control. Herein, the room temperature phosphorescence from micron long molecular thin free-standing 2D crystals of a mono-cyclometalated Ir(III) complex designed at the water surface is reported. A large luminescence enhancement is observed from the 2D crystals at 300 K, which is comparable with the rigidified solution at 77 K suggesting room temperature phosphorescence origin of the luminescence. In situ synchrotron grazing incidence X-ray diffraction measurements determine the constituent centered rectangular unit cells with precise molecular conformation that promotes the formation of 2D crystals. The molecular crystal design leads to a reduced singlet-triplet energy gap (ΔEST ) and mixing of singlet-triplet states by spin-orbit coupling (SOC) for efficient intersystem crossing, which explains the phosphorescence origin at room temperature and luminescence enhancement. The supramolecular assembly process provides an elegant design strategy to realize room temperature phosphorescence from 2D crystals by rigid intermolecular interactions.

A dual-band power divider based on higher-order modes of spoof surface plasmon polaritons

In this paper, a dual-band power divider is presented based on the propagation of the higher-order modes of spoof surface plasmon polaritons (SSPPs). A hollow rectangular groove is introduced as a unit cell, and its dispersion characteristics for higher modes and the fundamental mode are examined. Compared with the traditional rectangular groove unit cell, the proposed unit cell provides extreme electromagnetic wave confinement for higher-order modes. In addition, the second and fourth modes are even and can be excited by a coplanar waveguide. By utilizing the even modes of the proposed unit cell, a dual-band transmission line and a dual-band power divider are designed so that the operating bands can be controlled by the inner and outer depth of the grooves. The dual-band SSPP transmission line and the dual-band power divider are manufactured and tested to validate the design procedure. Finally, the measurement results show good agreement with the simulations, demonstrating the effectiveness and robustness of the design procedure.

A low‐profile circularly polarized antenna based on a circularly symmetric high impedance surface

A circularly symmetric high impedance surface (HIS)-based low-profile circularly polarized antenna with stable phase center is investigated. The antenna consists of a series-fed eight-arm spiral slot antenna and a circularly symmetric HIS (CSHIS) used as the ground plane. As the use of CSHIS, the profile of antenna is decease to as low as 0.09λ (λ is the free space wavelength), while the phase center of the antenna maintains stable. Also, the gain of the presented antenna is enhanced compared with that utilizing HIS with rectangular unit cell. For verifying, a prototype of the antenna was fabricated and measured. The measured results show that the overlap bandwidth of 3-dB axial ratio and impedance matching covers 1.14–1.45 GHz (23.9%), and the gain can reach as high as 7.79 dBic. Over the operation band, stable phase center also can be observed.

2D Slab Models of Nanotubes Based on Tetragonal TiO2 Structures: Validation over a Diameter Range.

One-dimensional nanomaterials receive much attention thanks to their advantageous properties compared to simple, bulk materials. A particular application of 1D nanomaterials is photocatalytic hydrogen generation from water. Such materials are studied not only experimentally, but also computationally. The bottleneck in computations is insufficient computational power to access realistic systems, especially with water or another adsorbed species, using computationally expensive methods, such as ab initio MD. Still, such calculations are necessary for an in-depth understanding of many processes, while the available approximations and simplifications are either not precise or system-dependent. Two-dimensional models as an approximation for TiO2 nanotubes with (101) and (001) structures were proposed by our group for the first time in Comput. Condens. Matter journal in 2018. They were developed at the inexpensive DFT theory level. The principle was to adopt lattice constants from an NT with a specific diameter and keep them fixed in the 2D model optimization, with geometry modifications for one of the models. Our previous work was limited to studying one configuration of a nanotube per 2D model. In this article one of the models was chosen and tested for four different configurations of TiO2 nanotubes: (101) (n,0), (101) (0,n), (001) (n,0), and (001) (0,n). All of them are 6-layered and have rectangular unit cells of tetragonal anatase form. Results of the current study show that the proposed 2D model is indeed universally applicable for different nanotube configurations so that it can be useful in facilitating computationally costly calculations of large systems with adsorbates.

Molecular and Crystal Structure of a Chitosan-Zinc Chloride Complex.

We determined the molecular and packing structure of a chitosan–ZnCl2 complex by X-ray diffraction and linked-atom least-squares. Eight D-glucosamine residues—composed of four chitosan chains with two-fold helical symmetry, and four ZnCl2 molecules—were packed in a rectangular unit cell with dimensions a = 1.1677 nm, b = 1.7991 nm, and c = 1.0307 nm (where c is the fiber axis). We performed exhaustive structure searches by examining all of the possible chain packing modes. We also comprehensively searched the positions and spatial orientations of the ZnCl2 molecules. Chitosan chains of antiparallel polarity formed zigzag-shaped chain sheets, where N2···O6, N2···N2, and O6···O6 intermolecular hydrogen bonds connected the neighboring chains. We further refined the packing positions of the ZnCl2 molecules by theoretical calculations of the crystal models, which suggested a possible coordination scheme of Zn(II) with an O6 atom.

Magnetic Order and Symmetry in the 2D Semiconductor CrSBr

The advent of two-dimensional (2D) magnets offers unprecedented control over electrons and spins. A key factor in determining exchange coupling and magnetic order is symmetry. Here, we apply second harmonic generation (SHG) to probe a 2D magnetic semiconductor CrSBr. We find that monolayers are ferromagnetically ordered below 146 K, an observation enabled by the discovery of a large magnetic dipole SHG effect in the centrosymmetric structure. In multilayers, the ferromagnetic monolayers are coupled antiferromagnetically, and in contrast to other 2D magnets, the Néel temperature of CrSBr increases with decreasing layer number. We identify magnetic dipole and magnetic toroidal moments as order parameters of the ferromagnetic monolayer and antiferromagnetic bilayer, respectively. These findings establish CrSBr as an exciting 2D magnetic semiconductor and extend the SHG probe of magnetic symmetry to the monolayer limit, opening the door to exploring the applications of magnetic-electronic coupling and the magnetic toroidal moment.

Analysis and Design of Stopband FSS Unit Cell on Textile Substrates

A single layer Frequency Selective Surface (FSS) unit cell on a textile substrate with a stopband frequency characteristic is presented in this study. A rectangular unit cell with a slot is designed by using CST and fabricated on jeans and Tyvek substrate. In order to obtain consistency with the measurements, the waveguide method is used in the analysis of the unit cell in simulations. The resonance frequency achieved through simulation for jeans is 9.52 GHz with 56 dB insertion loss, and for Tyvek, it is 9.13 GHz with 55 dB insertion loss, respectively. Three different conductive materials: copper tape, copper thread, and conductive textile are used to fabricate the design, and their performance is compared with simulations. The experimental results confirm that all fabricated designs provide Shielding Effectiveness (SE) of more than 10 dB from 8 GHz to 10 GHz. The frequency behavior of the designs fabricated with copper tape resembles more to the simulated design as compared to other conductors. It provides SE more than 60 dB at 9.52 GHz for jeans and more than 100 dB at 9.13 GHz for Tyvek substrate, respectively.

Unravelling the structural changes of phospholipid membranes in presence of graphene oxide

Graphene-based nano-technology is the future of biomedical devices including biosensors and, hence, it is essential to unravel the interaction of graphene oxide (GO) with cellular membrane. Here, the structural reorganization of lipid molecules, which are the building blocks of a cellular membrane, has been demonstrated in presence of GO flakes. The membrane is mimicked by forming a stack of lipid bilayers of zwitterionic phospholipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and its structures have been probed by X-ray reflectivity and grazing incidence X-ray diffraction techniques. Lipid-GO composites have exhibited two sets of lamellar diffraction peaks illustrating GO-rich micro-domains in the matrix of phospholipid bilayers (GO-poor phase). In these domains, the GO flakes are observed to penetrate into hydrophobic core of the bilayer altering the thickness along with the overall electron density profile of the lipid layer. The GO-poor bilayer is closely related to the phase formed by pristine lipid molecules. The lattice parameters of a body-centred rectangular unit cell formed by chains of saturated phospholipids are found to be modified in presence of GO with a significant effect on molecular tilt. The structural description of GO-membrane interaction may pave the way of discerning the physical behaviour of the composites.

Oxide at the Al-rich Fe0.85Al0.15(110) surface

The formation of an ultra-thin aluminum oxide film at Fe0.85Al0.15(110) surface (A2 random alloy) has been studied by a variety of surface sensitive techniques (X-ray photoemission, low-energy electron diffraction, surface X-ray diffraction and scanning tunneling microscopy) supplemented by ab initio atomistic simulations. Since iron is not oxidized in the used conditions, the study focused on the coupling between aluminum oxidation and segregation processes. Compared to the bare surface, whose average composition (Fe0.6Al0.4) is closer to the B2-CsCl structure over a ∼ 3 nm depth, the oxidation hardly affects the subsurface segregation of aluminum. All the structural and chemical fingerprints point to an oxide film similar to that found on NiAl(110). It is a bilayer (∼ 7.5A thick) with a composition close to Al10O13 and a large (18.8 × 10.7)A 2 nearly rectangular unit cell; an almost perfect match between substrate periodicity and the (1 × 2) oxide supercell is found. Nevertheless, microscopy reveals the presence of anti-phase domain boundaries. Measured Al 2p and O 1s core level shifts match calculated ones; their origin and the relative contributions of initial/final state effects are discussed. The ubiquity of the present oxide on different supports asks for the origin of its stability.

Tunable elastic wave propagation in planar functionally graded metamaterials

Structures made of functionally graded materials (FGM) are successful attempts to enhance the mechanical properties of homogeneous materials. On the other hand, periodically architected structures provide phenomenal opportunities to design structures much lighter than their bulk counterparts showing exceptional mechanical characteristics. In the present study, to utilize the advantages of both technologies, wave propagation properties of functionally graded metamaterials (FGMM), i.e., periodically architected structures made of FGM, are investigated for three different planar topologies, and their vibration filtering performances are analyzed. The mathematical formulations to obtain the equation of motion for the FGMM are developed using the finite element method, and Floquet–Bloch’s theorem is employed to find their dispersion curves. Periodically architected structures with hexagonal, rectangular, and triangular unit cells are considered, and the effects of the FGM on their stop-band percentages are investigated. A comparison between band structures of pure steel (St), pure alumina ( $$\hbox {Al}_{2}\hbox {O}_{3}$$ ) and $$\hbox {St}{-}\hbox {Al}_{2}\hbox {O}_{3}$$ reveals that using FGM in the periodically architected structures can greatly enhance wave propagation properties by opening new stop-band regions leading to structures with much more versatility and tunability. The material distribution is assumed to vary according to both power-law and exponential-law rules along the beam axis and thickness, and the effects of Young’s modulus ratio, density ratio, relative density, and non-negative power-law exponent are scrutinized on the bandgap properties. The results indicate that periodically architected structures made of FGM exhibit much higher percentages of stop-bands, and playing with corresponding FGM parameters can tune this value for desired engineering needs. In addition, a mathematical approach is presented to investigate the polarization of the studied FGMM in the longitudinal, transverse, and rotational directions, and to measure the effects of material distribution on the polarization of the first three branches of the dispersion curves. It is revealed that the polarization factors of the three first dispersion branches are mainly geometry-dependent and change slightly with the material distribution.

Broadband linear‐to‐circular polarisation conversion using the diamond‐shaped reflecting metasurface

To overcome the narrow axial ratio (AR) bandwidth inherent in conventional linearly to circularly polarised converters, this research proposes a metasurface (MS) with a diamond-shaped configuration that can mitigate the effect of surface wave (SW) along the MS edge and achieve a wider 3 dB AR bandwidth. The diamond-shaped MS structure is realised by slanting a square MS by 45°, and it consists of constituent unit cells of rectangular and arbitrary shapes. The rectangular unit cells are positioned 45° to the square dielectric substrate, and the unit cells along the MS edge are partially cut into arbitrary shape to be perfectly aligned along the edge. The 3 dB AR bandwidths and degradation of the MS are characterised by SW and magnetic current distribution. Simulations are carried out and an MS prototype is fabricated to verify the results. The effects of partially cut unit cells (PCUCs) along the MS edge on the SW are characterised. The simulation and measured 3 dB AR bandwidths of the diamond-shaped MS are 37.6 and 28.8%, respectively. The novelty of the proposed diamond-shaped MS polarisation converter lies in the implementation of arbitrary-shaped PCUCs and the use of the diamond-shaped configuration in place of conventional square geometry to realise wider AR bandwidth.

Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure.

The fast multipole method (FMM) is an order N method for the numerically rigorous calculation of the electrostatic interactions among point charges in a system of interest. The FMM is utilized for massively parallelized software for molecular dynamics (MD) calculations. However, an inconvenient limitation is imposed on the implementation of the FMM: In three-dimensional case, a cubic MD unit cell is hierarchically divided by the octree partitioning under isotropic periodic boundary conditions along three axes. Here, we extended the FMM algorithm adaptive to a rectangular MD unit cell with different periodicity along the axes by applying an anisotropic hierarchical partitioning. The algorithm was implemented into the parallelized general-purpose MD calculation software designed for a system with uniform distribution of point charges in the unit cell. The partition tree can be a mixture of binary and ternary branches, the branches being chosen arbitrarily with respect to the coordinate axes at any levels. Errors in the calculated electrostatic interactions are discussed in detail for a selected partition tree structure. The extension enables us to execute MD calculations under more general conditions for the shape of the unit cell, partition tree, and boundary conditions, keeping the accuracy of the calculated electrostatic interactions as high as that with the conventional FMM. An extension of the present FMM algorithm to other prime number branches, such as 5 and 7, is straightforward.

Rapid polarization mapping in ferroelectrics using Fourier masking.

Ferroelectric materials, and more specifically ferroelectric domain walls (DWs) have become an area of intense research in recent years. Novel physical phenomena have been discovered at these nanoscale topological polarization discontinuities by mapping out the polarization in each atomic unit cell around the DW in a scanning transmission electron microscope (STEM). However, identifying these features requires an understanding of the polarization in the overall domain structure of the TEM sample, which is often a time-consuming process. Here, a fast method of polarization mapping in the TEM is presented, which can be applied to a range of ferroelectric materials. Due to the coupling of polarization to spontaneous strain, we can isolate different strain states and demonstrate the fast mapping of the domain structure in ferroelectric lead titanate (PTO). The method only requires a high-resolution TEM or STEM image and is less sensitive to zone axis or local strain effects, which may affect other techniques. Thus, it is easily applicable to in-situ experiments. The complimentary benefits of Fourier masking with more advanced mapping strategies and its application to other materials are discussed. These results imply that Fourier masked polarization mapping will be a useful tool for electron microscopists in streamlining their analysis of ferroelectric TEM samples. LAY DESCRIPTION: This paper addresses a problem that often occurs when looking at a ferroelectric material in the Transmission Electron Microscope (TEM). Ferroelectric samples are interesting because they form tiny areas inside themselves with arrow of charge in each one. The thinner the sample, the smaller these regions, called "domains" become. These arrows of charge point in different directions in each domain of the sample. The boundary where these domains meet have interesting properties to study in a TEM but it's important to figure out which way the arrows point in the domains around the boundary. What causes the arrows in the different domains is tiny shifts of different atoms in unit cell away from their neutral position, usually because they're being squeezed by pressure from the domains nearby. The problem is that these tiny atoms moving are difficult to measure and see where the charged arrow is pointing, often it's hard to know how many different domains are even in the sample and where they begin. This paper discusses a method called "Fourier masking" to quickly see what's going on in the overall TEM sample, where the domains are and roughly where the arrows point. It does this by looking at the spacings of the atoms from a magnification where you can just about see the lines of atoms. In lead titanate the unit cell is a rectangle and the arrow always points in line with the long side of the rectangle. The Fourier masking lets you see which direction the long side of the rectangular unit cell is pointing in different parts of your TEM image. The big advantage is that it takes about two minutes to do and uses software that almost every TEM already has. That lets the TEM user quickly know where the domains are in their TEM samples and roughly which way the arrows of charge are pointing. Then they can choose the most interesting features focus on for higher resolution analysis.

Spoof surface plasmonic transmission line with high isolation and low propagation loss.

A novel compact spoof surface plasmonic (SSP) transmission line (TL) consisting of a stem-shaped periodic structure is proposed to achieve high field confinement in the higher frequency range (microwave to terahertz). The dispersion characteristic of the proposed stem-shaped SSP unit cell exhibits much lower asymptotic frequency and higher field confinement than the conventional coplanar waveguide (CPW) and the rectangular SSP unit cell structure without increasing the overall transverse dimension, i.e., improved signal propagation performance with reduced cross-sectional area. The numerical study of the multi-conductor line based on the proposed stem-shaped SSP unit cell shows that it has improved propagation and isolation features in comparison to the conventional TL structures. Here, the improved isolation is characterized in terms of the mutual coupling (MC) between the two adjacent lines designed using the stem-shaped SSP unit cell, which is not found to significantly increase with an increase in the coupling length unlikely in the conventional TLs. For the proposed SSP-based multi-conductor line, the MCs for 1.6, 2.25, and 4.15λ coupling lengths with fixed separation of 0.175λ are found to be 22, -19.8, and -17.55dB, respectively.

Adsorption of sulfur on Si(111)

The adsorption of S on Si(111)- 7 × 7 has been investigated for different preparation schemes and parameters. S was supplied from an electrochemical Ag2S cell. For room temperature adsorption and subsequent annealing, no ordered S induced reconstruction can be observed with spot profile analysis low-energy electron diffraction (SPALEED). S deposition at temperatures above about 400 ∘C, however, leads to a well-ordered reconstruction. Judging from the LEED pattern, the same reconstruction was already observed by Metzner et al. [Surf. Sci. 377–379 (1997) 71–74] who identified it as 4 × 4 reconstruction. The upper temperature limit for the preparation of this superstructure depends on S flux, which is needed to compensate for desorption. Prolonged S exposure leads to surface roughening, as observed with SPALEED and scanning tunneling microscopy (STM), pointing to surface etching by S. From our SPALEED data, we can conclude that the observed reconstruction is not a 4 × 4 reconstruction, but a (2012) superstructure with a rectangular unit cell that exists in three rotational domains, as confirmed by STM. Different structural trial models have been assessed with density functional theory. Among these model structures, a configuration with dimers adsorbed on bridging sites, with a S coverage of 1 monolayer, is most likely, since it is energetically favorable and is in agreement with all experimental results.

Broadband Circularly Polarized Microstrip Patch Antenna Using Circular Artificial Ground Structure and Meandering Probe

To enhance axial ratio (AR) bandwidth, this research proposes a circularly polarized (CP) single-fed microstrip patch antenna using a circular artificial ground structure (AGS) and meandering probe. To achieve broader AR bandwidth, the circular AGS is populated with rectangular unit cells and partially cut unit cells along the circular contour, while the meandering probe is used to improve the impedance bandwidth. Simulations are performed and results compared with that of conventional rectangular-AGS antenna. The simulation results show that the circular-AGS antenna, given 62 mm circular ground plane, achieves broader impedance (5.12 - 9.00 GHz and 54%), AR (5.21 - 8.27 GHz and 45%) and gain bandwidths (3.85 - 7.00 GHz and 58.06%), in comparison with the rectangular-AGS antenna (4.50 - 7.45 GHz and 49%; 4.52 - 7.42 GHz and 21%; and 4.00 - 6.80 GHz and 51.58% for impedance, AR and gain bandwidths). The circular-AGS antenna is capable of converting linear polarization in the off-axial ratio band into circular polarization. To verify, a circular-AGS antenna prototype is fabricated and experiments undertaken. The experimental impedance, AR and gain bandwidths of the circular-AGS antenna are 47.82% (5.17 - 8.42 GHz), 43.81% (5.24 - 8.17 GHz) and 60.74% (3.75 - 7.00 GHz). The proposed circular-AGS antenna can achieve broader AR bandwidth and is thus ideal for broadband CP applications. The novelty of this research lies in the use of circular AGS to effectively enhance AR bandwidth, as opposed to rectangular AGS which is conventionally used in CP polarizers.

Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy

We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the following results: (a) The in-plane unit cell changes its area in going from the bulk to a monolayer. The change of in-plane distances implies that bonds weaker than covalent or ionic ones are at work within the monolayers themselves. This observation is relevant for the prediction of the critical temperature $T_c$. (b) There is a hierarchy of independent parameters that uniquely define a ground state ferroelectric unit cell (and square and rectangular paraelectric unit cells as well): only 5 optimizable parameters are needed to establish the unit cell vectors and the four basis vectors of the ferroelectric ground state unit cell, while square and rectangular paraelectric structures are defined by only 3 or 2 independent optimizable variables, respectively. (c) The reduced number of independent structural variables correlates with larger elastic energy barriers on a rectangular paraelectric unit cell when compared to the elastic energy barrier of a square paraelectric structure. This implies that $T_c$ obtained on a structure that keeps the lattice parameters fixed (for example, using an NVT ensemble) should be larger than the transition temperature on a structure that is allowed to change in-plane lattice vectors (for example, using the NPT ensemble). (d) The dissociation energy (bulk cleavage energy) of these materials is similar to the energy required to exfoliate graphite and MoS$_2$. (e) There exists a linear relation among the square paraelectric unit cell lattice parameter and the lattice parameters of the rectangular ferroelectric ground state unit cell. These results highlight the subtle atomistic structure of these novel 2D ferroelectrics.

Epitaxial Growth and Structural Properties of Bi(110) Thin Films on TiSe2 Substrates

We report the growth and structural properties of Bi thin films on TiSe2 substrates by using a low-temperature scanning tunneling microscope. Extended Bi(110) thin films are formed on the TiSe2 substrates and adopt a distorted black-phosphorus structure at room temperature (RT). The diagonal of the Bi(110) rectangular unit cell is parallel to the close-packed direction of the top-layer Se atoms of the TiSe2 substrates, resulting in the formation of a stripe-shaped commensurate moiré pattern with a periodicity of ∼38.5 Å at RT. Meanwhile, the charge density wave phase transition of the TiSe2 substrate and the different coefficients of thermal expansion of Bi(110) and TiSe2 lead to the formation of a quasi-hexagonal incommensurate moiré pattern with a periodicity of 14.5 Å at 77 K. In particular, the combination of domains with twisting angles of 30° or 60° results in the formation of various domain boundaries. Our work is very helpful for understanding and tuning the structural and electronic properties of epitaxial Bi(110) thin films.

Dispersion relation of surface plasmon polaritons in non-local materials.

Here, I report on a highly nonlocal metamaterial formed by means of a plasmonic nanorod composite. An analytical characterization of the nonlocal optical response of plasmonic nanowire metamaterials is presented. The former enables negative refraction, subwavelength light guiding, and emission lifetime engineering. I analyze the dispersion of optical waves propagating in nanowire composite. Moreover, the nonlocal effective medium approximation for this dispersion is derived. Two cases, i.e., hexagon and rectangular metamaterial unit cells, are considered.

Nonlinear elastic behavior and anisotropic electronic properties of two-dimensional borophene

Using first-principles density functional theory calculations, the mechanical and electronic properties of the three main (β12, χ3, and striped) phases of single-layer borophene sheets are calculated under in-plane uniaxial/biaxial strain, including the harmonic strain-energy regions of β12, χ3, and striped phases over the strain ranges of −3.5%–3.5%, −4.5%–4.5%, and −2.5%–2.5%, respectively, along the x direction (the direction of the highest bond orientation). We introduce a method by which the nonlinear behavior of these and any other two-dimensional materials can be investigated even above their ultimate strains, beyond which no-uniform plastic deformation occurs. Defining an appropriate deformation, and utilizing both continuum modeling and special equations based on the density functional theory, a method of computing second-, third-, and fourth-order elastic constants of the three different phases of borophene is presented that utilizes rectangular unit cells, which can substitute for any two-dimensional unit cell. Using this new method, 4 independent second-order, 6 third-order, and 9 fourth-order elastic constants are calculated, which is the complete set of elastic constants for two-dimensional structures. The electronic band structure of borophene shows anisotropic electronic behavior. Despite the metallic character of borophene sheets, applying directional strain based on deformation matrices creates a bandgap in some regions of the Brillouin zones, opening up the possibility of mechanical control of electronic properties.