Reflection Peak Research Articles

Real-time and high-sensitive colorimetric sensor based on photonic crystal for amniotic fluid identification

In this study, we proposed a pH-responsive photonic crystal hydrogel sensor (PCHs) to conveniently and accurately recognize the amniotic fluid from urine of parturient women, which was constituted by three-dimensional polymethyl acrylamide (PMMA) array and optimized hydrogel. PMMA array was self-assembled by 180 nm monodispersed nanoparticles with vertical sedimentation method. The functional hydrogel containing N-acryloyl phenylalanine (APA), acrylamide (AM) and N, N'-methylene bis(acrylamide) (BIS) as co-monomer and crosslinking agent respectively, was photo-polymerized by the precursor under 365 nm UV light. This hydrogel significantly shrank or swelled corresponding to the acidity and alkalinity of the aqueous solution, which resulted in both the reflection peak position (λmax) of the prepared sensor and its structural color changing with the pH value. The λmax of PCHs redshifted from 514 nm to 606 nm in 60 s while the pH value of testing solution increased from 4.5 to 8.0, which exactly covered the pH value of amniotic fluid and urine. Correspondingly, its structure color gradually changed from pale-green to red ensuring their naked-eye determination. Furthermore, an extremely high sensitivity as 26.3 nm/pH of Δλmax was obtained which was linearly related to pH value. The prepared sensor possessed steady accuracy and extraordinary sensitivity compared with the pH test strip which was generally used in amniorrhexis diagnosis nowadays besides the advantages of the low cost, simple operation, rapid response and visual detection mode. The reliability of this PCHs was further confirmed by the real sample detection which relative standard deviation was below 5.0 %, suggesting its potential clinical applications.

Bismuth tri-iodide – Graphene 2D material

In recent years, a multitude of 2D materials has been extensively studied, and new ones continue to emerge. Among these, bismuth tri-iodide-graphene material has been reported in both theoretical and experimental studies, displaying intriguing properties. These findings suggest potential photovoltaic applications for BiI3 layers and van der Waals superstructures. In this context, the present work explores the growth of van der Waals superstructures BiI3–graphene, obtained through physical vapor deposition. These structures are achieved by nucleating BiI3 and allowing it to grow on graphene-covered TEM grids and ultra-flat silicon substrates.When the structures are directly grown on grids and substrates covered with graphene, twisted BiI3 structures are formed, leading to Moiré interference, indicating the presence of two or more BiI3 layers and non-uniformity. However, when the structures are grown on grids pre-treated with UV/O3, and then subjected to annealing and post-growth, they become more uniform and aligned, without observable twisting. Structures obtained on substrates with this treatment and post-growth result in thinner layers, as thin as 7.59 ± 0.16 nm, with a roughness of 0.435 ± 0.018 nm. As the thickness decreases, the position of the (003) reflection peak in the diffraction pattern shifts to lower values and broadens, indicating an expansion of the cell along the c-axis. The obtained bandgap values, ranging from 1.55 ± 0.04 to 1.62 ± 0.04 eV, closely align with theoretical predictions. The obtained structures become part of the 2D universe of other similar materials, such as TMDs-graphene, and open up exciting possibilities for new properties and applications.

A novel hierarchical approach to insight to spectral characteristics in surface water of karst wetlands and estimate its non-optically active parameters using field hyperspectral data

Wetlands cover only around 6 % of the Earth's land surface, and are recognized as one of the three major ecosystems, alongside forests and oceans. The ecological structure and function of karst wetlands are unique due to the influence of geologic structure. At present, the unclear spectral morphology of surface water in karst wetlands poses a significant challenge in remote sensing estimation of non-optically active water quality parameters (NAWQPs). This study proposed a novel multi-scale spectral morphology feature extraction (MSFE) method to insight to spectral characteristics in surface water of karst wetlands, and further screen the sensitive features of NAWQPs. Then we constructed three remote sensing inversion strategies for NAWQPs (TN, TP, NH3_N, DO), including direct estimation, indirect estimation, and auxiliary estimation. Finally, we constructed a novel pH-based hierarchical analysis framework (pH_HA) to thoroughly explore the influence of alkalinity-biased characteristics of karst water on the spectral domain of NAWQPs and its estimation accuracy using in-situ hyperspectral data, respectively. We found that the spectral characteristics of karst waters at the first reflectance peak (580 nm) differed significantly from other water body types. The MSFE successfully captured the sensitive spectral domains for NAWQPs, and focused on between 500 and 600 nm and 900–960 nm. The sensitive features captured by MSFE improved estimation accuracy of NAWQPs (R2 >0.9). Direct estimation presented more stable performance compared to the auxiliary estimation (average RMSE of 0.366 mg/L), and the auxiliary estimation model further improved the retrieval accuracy of TN compared to direct estimation model (R2 increasing from 0.43 to 0.56). The novel hierarchical framework clearly revealed the notable changes in the sensitive spectral domains of NAWQPs under different pH values, and enabled more precise determination of spectral subdomains of NAWQPs, and identified the optimal spectral features. The pH_HA framework effectively improved the estimation accuracy of NAWQPs (R2 increased from 0.514 to over 0.9), and the estimation accuracies (R2) of four NAWQPs were all more than 0.9 when the pH value was over 8.5. Our works provide an effective approach for monitoring water quality in karst wetlands.

Blaze-angle led dark-blue iridescence and superhydrophobicity features of non-morpho Euploea midamus butterfly wing scale

We report on backlit iridescent blue structural coloration as well as superhydrophobicity in a non-morpho butterfly of Euploea midamus (blue-spotted crow) belonging to the Lepidoptera order. Select forewing and hindwing parts were characterized by employing optical microscopy, field emission electron microscopy, UV–vis-NIR spectrophotometry, and an advanced contact angle meter. As substantiated from variable incident angle reflectance spectra and chromaticity plots, the apparent visual effect is most pronounced in the forewing case and at an incident angle of 30–40°, with reflectance peak maxima positioned at ~ 412 nm and 478 nm. Additionally, the forewing scale of this butterfly acts as an anti-reflection filter (< 460 nm) for p-polarized light, showing greater polarization anisotropy in the lower wavelength region. Numerical simulationand microstructure-based analytical calculations with blaze angle grating effects have been considered to elucidate the observed dark-blue iridescence at large. Moreover, both the forewing and hindwing of the butterfly exhibit the ‘lotus effect’, with a contact angle as high as of ~ 150°, low contact angle hysteresis (16° and 13°) as well as low roll-off angles (10° and 7°) to favor self-cleaning action. Theoretical calculations attributing to dual roughnesses would encompass micro-textured and nanoscale asperities within the wing scale interface. The scope of the bifunctional features including optical and dewetting responses in natural systems would provide valuable insights and clues for biomimetics, particularly in nanophotonic and nanocoating applications.

Adsorption of Zn atoms by monolayer WS2 doped with different atoms X (X = O, Se, N, P, F, Cl): first principles study.

The effect of X (X = O, Se, N, P, F, Cl) doping on the adsorption of Zn atoms by WS2 was investigated based on first principles. The electronic structure and optical properties of the adsorbed system after atomic doping were calculated. It is found that the Zn atom adsorbed on the W top (Tw) site has the most stable structure. When an S atom is replaced with an X atom based on the adsorption system, where the adsorption energy decreases after doping of O, P, F, and Cl atoms compared to the undoped system, it means that each system is more stable after doping of these atoms; charge transfer shows that the adsorption system after P-atom doping the system around the Zn atom loses electrons while S-atom gains electrons, which indicates that P-atom doping is favorable for the adsorption of Zn by WS2, N, P-atom is introduced as p-type doping and F, Cl-atom is introduced undoped by n-type doping, and the band gap of the doped system is less than that of the undoped one. With the introduction of different dopant atoms, certain impurity energy levels are introduced into the adsorption system. The prohibited bandwidth around the Fermi energy level reduces the density of states, causing the doped system's density of states to shift to lower energies, among which the shifts of N, P, F, and Cl are more pronounced. The P-doped adsorption system shows a new peak near the energy of - 11 eV. In addition, the study of optical properties showed that the peak reflections of both doped and non-doped systems adsorbing Zn atoms appeared in the ultraviolet region; the absorbance coefficient of the doped system is moved in the lower energy direction and red-shifted after atom doping; in addition, the absorption coefficients and reflectance of the P, Se doped systems are enhanced in the wavelength range of 200-300 nm compared with that before doping, the dielectric function and CBM and VBM positions were also calculated further indicating the potential of Se-doped systems in improving photocatalytic efficiency. In this paper, the structure optimization of X (X = O, Se, N, P, F, Cl) doping on WS2 adsorbed Zn atom model is performed based on the CASTEP module in Materials-Studio software under the first principles using GGA and PBE generalized function. The corresponding binding energies, bond lengths, bond angles, charge densities, energy band structures, densities of states, and optical properties were also analyzed. The Monkhorst-Pack particular K-point sampling method is used in the calculations; the K-point grid is 6 × 6 × 1, and the cutoff energy for the plane wave expansion is 500 eV. After geometric optimization, the iterative accuracy converges to a value of less than 1 × 10-5 eV/atom for the total energy of each atom and less than 0.03 eV/Å for all atomic forces. The thickness of the vacuum layer was set to 20 Å to avoid the effect of interlayer interaction forces. In this paper, 27 atoms were used to form a 3 × 3 × 1 supercellular tungsten disulfide system consisting of 18 S atoms and 9 W atoms.

Electronic and optical properties of doped monolayer MoS2 under shear deformation

The effect of O-atom doping on the electronic and optical properties of monolayer MoS2 under shear deformation has been systematically investigated using first principles. The results show that shear deformation reduces the structural stability of the doped system. The forbidden band width of the doped system decreases sequentially with increasing shear deformation, while conductivity increases. The density of states of both intrinsic and doped systems is primarily contributed by the 4d and 3p orbitals of the Mo and S atoms, respectively. Analysis of the optical properties reveals that shear deformation enhances the static permittivity of the doped systems, leading to an increased ability to bind charges. Additionally, absorption and reflection peaks of all doped systems occur in the ultraviolet region. Compared to the doped system without shear deformation, absorption peaks of the remaining doped systems shift towards the high energy region, resulting in enhanced utilization of ultraviolet light. In the energy range of 16.7–17.3 eV, peak energy loss of all doped systems decreases sequentially, suggesting that shear deformation can reduce energy loss. These results demonstrate that shear deformation can modulate the optoelectronic properties of O-doped monolayer MoS2 and provide a theoretical foundation for practical applications in semiconductor devices.

Metal–Organic Chemical Vapor Deposition of n‐AlGaN Grown on Strain‐Relaxed Distributed Bragg Reflector Buffer Layers

The strain relaxation, surface morphology, and reflectivity of AlGaN‐distributed Bragg reflectors (DBRs) grown via metal–organic chemical vapor deposition on AlN/Al2O3 templates are investigated. Strain relaxation begins in a 10‐period Al0.50Ga0.50N (27 nm)/Al0.75Ga0.25N (29 nm) DBR, and the degree of strain relaxation (DSR) increases with the number of DBR periods. The 30‐period DBR exhibits a peak reflectivity of 0.82 at 279 nm, with a stopband of 12 nm. The DSR of n‐Al0.62Ga0.38N on the 30‐period DBR increases from 70% to 100% as the n‐Al0.62Ga0.38N thickness increases from 0.4 to 2.5 μm. Although the surface of a DBR comprises numerous spiral hillocks, n‐Al0.62Ga0.38N grown on an AlGaN DBR exhibits a step‐flow growth. A DSR of 100% with threading screw dislocations of 2.0 × 108 cm−2 and threading edge dislocations of 1.2 × 109 cm−2 is obtained for a 2.5 μm‐thick n‐Al0.62Ga0.38N on a 30‐period AlGaN DBR.

Design and Characterization of Surface Acoustic Wave-Based Wireless and Passive Temperature Sensing System.

The surface acoustic wave (SAW) temperature sensor has received significant attention due to its wirelessly powered, battery-free, and chipless capabilities. This paper proposes a wireless sensing system comprising a one-port SAW resonator, helix antenna, and transceiver circuit. The SAW resonator used in this system is based on aluminum nitride (AlN) thin film, which exhibits high velocity and excellent piezoelectric properties. Simulations and experiments were conducted to investigate the performance of the designed SAW resonator. A helix antenna was also designed using finite element simulation to facilitate signal transmission between the SAW temperature sensor and the transceiver. An impedance-matching network was introduced between the helix antenna and the SAW resonator to optimize signal transmission. When the wireless SAW temperature sensor was placed within a certain distance of the mother antenna, the reflection peak of the SAW resonator was observed in the spectrum of the return signal. The frequency of the echo signal increased almost linearly as the temperature increased during the temperature tests. The fitted temperature coefficient of frequency (TCF) was -31.34 ppm/°C, indicating that the wireless temperature sensing system has high-temperature sensitivity.

Effect of compressive strain on electronic and optical properties of Cr-doped monolayer WS2.

The electronic properties and optical properties of Cr-doped monolayer WS2 under uniaxial compressive deformation have been investigated based on density functional theory. In terms of electronic structure properties, both intrinsic and doped system bandgaps decrease with the increase of compression deformation, and the values of the bandgap under the same compression deformation after Cr doping are reduced compared with the corresponding intrinsic states. When the compressive deformation reaches 10%, both the intrinsic and doped system band gaps are close to zero. New electronic states and impurity energy levels appear in the WS2 system when doped with Cr atoms. For the optical properties, the calculation and analysis of the dielectric function under each deformation regime of monolayer WS2 show that the compression deformation affects the dielectric function, and when the compression deformation is 10%, the un-doped and Cr-doped regimes show a decrease in ε1(ω) compared to the compression deformation of 8%. For each deformation system, the peak reflections occur in the ultraviolet region. Near the position where the second peak of the absorption spectrum appears, it can be seen that the ability of each system to absorb light gradually decreases with the increase of the amount of deformation and appears to be red-shifted to varying degrees. This study follows the initial principles of the density functional theory framework and is based on the CASTEP module of Materials-Studio software GGA and PBE generalizations are used to perform computations such as geometry optimization of the model. We have calculated the energy band structure of monolayer WS2 with intrinsic and compressive deformations of 2% and 4% using PBE and HSE06, respectively. The band gap values calculated using PBE are 1.802 eV, 1.663 eV, and 1.353 eV, respectively, and the band gap values calculated with HSE06 are 2.267 eV, 2.034 eV, 1.751 eV. The results show that the bandgap values calculated by HSE06 are significantly higher than those calculated by PBE, but the bandgap variations calculated by the two methods have the same trend, and the shape characteristics of the energy band structure are also the same. However, it is worth noting that the computation time required for the HSE06 calculation is much longer than that of the PBE, which is far beyond the capability of our computer hardware, and the purpose of this paper is to investigate the change rule of the effect of deformation on the bandgap value, so to save the computational resources, the next calculations are all calculated using the PBE. The Monkhorst-Pack special K-point sampling method is used in the calculations. The cutoff energy for the plane wave expansion is 400 eV, and the K-point grid is assumed to be 5 × 5 × 1. Following geometric optimization, the iterative precision converges to a value of less than 0.03 eV/Å for all atomic forces and at least 1 × 10-5 eV/atom for the total energy of each atom. The vacuum layer's thickness was selected at 20 Å to mitigate the impact of the interlayer contact force.

“Flexible-strong” polylactic acid porous membrane via tailored polymerization degree of lactic acid side-chains grafting for passive daytime radiative cooler

Aerogel possesses the advantages of high specific surface area, low density, and high porosity, which have shown great application in thermal regulation due to its efficient light scattering capability. However, traditional polymer-based aerogels have poor mechanical properties and lack ductility in outdoor applications, the cooling efficiency of the material is easily affected by damage during transportation, installation, and environmental factors. In this work, combining the porous nature of aerogels and the high ductility of membranes, a polylactic acid-based porous membrane cooler was developed by combining a regular honeycomb surface porous structure design and physical/chemical modification to enhance flexibility, using a simple non-solvent induced phase separation method. This porous membrane exhibits both super-flexibility (116 % elongation at break) and porous characteristics. It achieves a sub-ambient temperature decrease of 4–6 °C under direct sunlight. The optimized porous membrane demonstrates high solar reflectance (94 % of peak reflectivity, 90 % of average reflectivity) and strong infrared emissivity (96 % of peak emissivity, 91 % of average emissivity), it also maintains a solar peak reflectivity of 91 % under 100 % tensile strain and 1000 bending cycles, the cooler still maintains a cooling effect of 2–5 °C below ambient temperature. This work paves the way for developing mechanical flexible and strong radiative coolers for thermal regulation.

Structural and optical performance of NiV/Ti multilayer mirrors for Z-pinch plasma diagnostic at the wavelength region of 350-450 eV.

This Letter reports on investigations of novel, to the best of our knowledge, NiV(Ni93V7)/Ti multilayer mirrors for the operation in the wavelength region of 350-450 eV. Such mirrors are promising optical components for the Z-pinch plasma diagnostic. The NiV/Ti multilayers show superior structural and optical performance compared to conventional Ni/Ti multilayers. Replacing Ni with NiV in multilayers decreases interface widths and enhances the contrast of the refractive index between the absorber and spacer layers. The improvement of interface quality contributes to the enhancement in reflectance. Under the grazing incidence of 13°, a peak reflectivity of 25.1% at 429 eV is achieved for NiV/Ti multilayers, while 17.7% at 427 eV for Ni/Ti.

A PDMS-encapsulated cylindrical non-closed-packed photonic crystals composite with Bragg-enhanced Fresnel reflectance for optical gain and spectral selection

According to the Fresnel theory, the reflectivity intensity of spherical and cylindrical convex surfaces decreases from their edge to center, and it is noteworthy and interesting for optical gain to study the enhancement of center reflectance. In this paper, a polydimethylsiloxane (PDMS) − encapsulated cylindrical non-closed-packed photonic crystals (NPCs) composite with Bragg-enhanced Fresnel reflectance was designed for spectral selectivity and optical gain. Theoretically and experimentally, the periodically ordered structure of NPCs achieved high-reflection of light in photonic bandgap and high-transmission in other bands, which enhanced Fresnel reflectivity of the convex center to specific bands. Furtherly, the cylindrical NPCs hydrogel with stretchability was applied for the dynamic tuning of optical signals. The reflection peak of the PDMS-encapsulated cylindrical NPCs composite blue-shifted from 608 nm to 413 nm with 50 % tensile strain and achieved a rapid transition of structural color from orange to blue-violet in 60 cycles. The new kind of photonic crystals composite for optical gain and spectral selection broke through the limitations of traditional Fresnel curved mirrors with the lowest central reflectivity and inability to perform spectral selectivity, and have great significance and application prospects in fields of signal transmission, optical measurement, and instrument design.

Electronic structure and optical properties of alkali metal X (X=Li, Na, K, Rb, Cs) adsorbed in the Te vacancy-deficient molybdenum ditelluride system: A first-principles study

In the framework of density functional theory, based on first principles, the plane wave pseudopotential technique was utilized to investigate the electrical and optical properties of MoTe2 adjusted by alkali metal X adsorption on Te vacancy defects (X[Formula: see text]=[Formula: see text]Li, Na, K, Rb, Cs). The adsorption of alkali metals on Te vacancy-deficient MoTe2 monolayers has been computationally analyzed. Charge transfer, electronic structure, and optical properties of alkali metal adsorption were systematically studied. It is shown that the MoTe2 bandgap is significantly reduced under Te vacancies. Te vacancies are frequently active sites in TMDs materials. With the adsorption of alkali metal atoms X (X = Li, Na, K, Rb, Cs) in the Te vacancy MoTe2 system, Li atoms have the most substantial geometrical deformation and the minor adsorption energy and can improve the adsorption properties more effectively. The MoTe2 system undergoes a change from semiconductor to metal after adsorption. Regarding optical properties, firm absorption and reflection peaks appeared, and a blueshift phenomenon was observed in the mountains. It is expected that these discoveries are likely to guide the use of molybdenum ditelluride in optoelectronics.

Multi-mode resonance of bound states in the continuum in dielectric metasurfaces

Bound states in the continuum (BIC) represent distinct non-radiative states endowed with infinite lifetime and vanishing resonance linewidth. Introducing asymmetric perturbation to the system can convert true BICs into high quality leaky modes which is useful in many photonic applications. Previously, such perturbation and resonance of interest is only limited to a single factor. However, different perturbations by unit cell gap, geometry and rotation angle result distinctive resonance modes. The combination of two perturbation factors can excite multi-mode resonance contributed from each asymmetric factor which coexist simultaneously; thus, the number of reflectance peaks can be controlled. In addition, we have carefully analyzed the electric field variations under different perturbation factors, followed by a multipolar decomposition of resonances to reveal underlying mechanisms of distinct resonance modes. Through simulations, we find that the introduction of multiple asymmetric perturbations also influences the metasurface sensitivity in refractive index sensing and compare the performance of different resonance modes. These observations provide structural design insights for achieving high quality resonance with multiple modes and ultra-sensitive sensing.

Identification and characterization of silver nanoparticles from Erythrina indica and its antioxidant and Uropathogenic antimicrobial properties

The plant Erythrina indica comes under Fabaceae family, mainly used for used in traditional medicine as nervine sedative, antiepileptic, antiasthmatic, collyrium in opthalmia, antiseptic. Current study focused synthesize of silver nanoparticles (AgNPs) by E. indica leaf ethanol extract. The green-synthesized AgNPs underwent characterization using multiple analytical techniques, including UV–visible, FTIR, DLS, SEM, TEM, XRD, and EDX, and estimation of their antioxidant activity and antimicrobial activity. Phytochemical analysis identified alkaloids, tannins, saponins, flavonoids, and phenols as secondary metabolites. The Total Phenol Content (TPC) was determined to be 237.35 ± 2.02 mg GAE-1, indicating a substantial presence of phenolic compounds. The presence of AgNPs was verified through UV–Visible analysis at 420 nm, and FT-IR revealed characteristic phenolic functional groups. DLS analysis indicated a narrow size distribution (polydispersity index - PDI: 3.47%), with SEM revealing spherical AgNPs of approximately 20 nm. TEM showed homogeneous, highly polycrystalline AgNPs with lattice spacing at 0.297. XRD analysis demonstrated crystallinity and purity, with distinct reflection peaks corresponding to miller indices of JCPDS card no. 01 087 1473. In vitro, AgNPs exhibited robust antioxidant activity like; DPPH, ABTS, and H2O2, surpassing E. indica-assisted synthesis. ABTS assay indicated higher antioxidant activity (81.94 ± 0.05%) for AgNPs at 734 nm, while E. indica extraction showed 39.67 ± 0.07%. At 532 nm, both E. indica extraction (57.71 ± 0.11%) and AgNPs (37.41 ± 0.17%) exhibited H2O2 scavenging. Furthermore, AgNPs displayed significant antimicrobial properties, inhibiting Staphylococcus aureus (15.7 ± 0.12 mm) and Candida albicans (10.7 ± 0.17 mm) byfor the concentration of 80 μg/mL. Through the characterizations underscore of the potential of Erythrina indica-synthesized AgNPs, rich in polyphenolic compounds, for pharmacological, medical, biological applications and antipyretic properties.

First-principles study of the effect of S-atom doping on the optoelectronic properties of stanene.

Based on the first principles, the influence of S-atom doping on the electronic and optical properties of stanene is comprehensively examined in this work. The results show that pure stanene is a quasi-metal with zero bandgap. After doping with an S atom, opening the bandgap of pure stanene becomes possible and the state of the stanene is converted from quasi-metal to semiconductor. Analysis of the density of states reveals that the density of states of all doped systems is primarily made of the p-orbital of the Sn. The overlap population analysis showed that charge transfer occurs between S and Sn atoms under different doping concentrations. The charge transfer increases with increasing doping concentration. The charge transfer reaches a maximum at a doping concentration of 9.38%. The increase in doping concentration causes blue-shifting of the absorption and reflection peaks of the doped system as compared to those of pure stanene. It is expected that these studies can provide theoretical guidance for the practical application of stanene in optoelectronic devices. All simulations are undertaken with the Cambridge Sequential Total Energy Package (CASTEP) (Wei et al. Physica B: Condensed Matter 545:99, 2018; Bafekry et al. Phys Chem Chem Phys, 2021; Zala et al. Appl Surf Sci, 2022; Bafekry et al. Nanotechnology, 2021; Bafekry et al. Phys Chem Chem Phys, 2021; Bafekry et al. J Phys: Condens Matter, 2021), which is based on density functional theory (DFT). For the exchange correlation, the generalized gradient approximation (GGA) is implemented with the Perdew-Burke-Ernzerhof (PBE) functional Perdew et al. Phys Rev B Condens Matter 48:4978, 1993. Using the Monkhorst-Pack technique, a specific K-point sample of the Brillouin zone was carried out Monkhorst and Pack Phys Rev B 13:5188, 1976. After the convergence tests, the K-point grid was set to 3 × 3 × 1. The plane-wave truncation energy was set to 400eV. The residual stress for all atoms was 0.03eV/Å. The energy convergence criterion was 1.0 × 10-5eV. To prevent recurring interactions between the layers, a vacuum layer with a thickness of 20Å was established in the Z-direction.

Photovoltaic properties of alkali metal X (X=Li, Na, K, Rb, Cs) doped defective molybdenum diselenide structures: First principles study

The electronic structure, work function, complex dielectric function, absorption coefficient and reflectivity of defective MoSe2 models containing point defects as well as alkali metal doping have been calculated based on the first principles of density flood theory. The effect of alkali metal doping on the optoelectronic properties of MoSe2 under defect conditions is investigated. Alkali metal elements were doped separately on the basis of a single Se atom defect, and the results show that the doped systems can all be stable. The introduction of the defect decreases the band gap of MoSe2 from 1.498 eV to 0.816 eV. The alkali-metal-doped defective MoSe2 systems have semiconductor-metal transitions with collisions between the bottom of the conduction band and the top of the valence band for each of the systems, except for the K doping. The K-doped defective MoSe2 is a narrow band gap semiconductor with a band gap of 0.202 eV. Overall, alkali metal doping under defective conditions improves the electrical conductivity of MoSe2, resulting in enhanced conductivity of the crystal. The work function analysis reveals that the work function of the alkali metal doped defective MoSe2, except for K doping, decreases gradually with the increase of its atomic radius, while the electrical conductivity of each system is enhanced. Optical property analyses revealed that the absorption coefficient of alkali-metal doped defective MoSe2 was significantly higher than that of intrinsic MoSe2 in the infrared light region, which compensated for the lack of zero absorption of the intrinsic material in the infrared light region, and enhanced its light-absorbing ability in the infrared light region and part of the visible light region. The reflectivity of each defective MoSe2 system doped by alkali metals is much smaller than that of the intrinsic, and the reflection peaks are red-shifted in the direction of the low-energy region. Overall, the doping of alkali metal atoms reduces the average reflectivity of the defective MoSe2 materials, which is conducive to the enhancement of light absorption and photoelectron emission from the materials. It is hoped that the research results in this paper will contribute to expanding the potential applications of MoSe2 materials in solar cells, photovoltaic devices, and photodetectors.

Verification of the McStas code using two double axis neutron diffractometers

The Monte Carlo ray-tracing simulation package McStas is verified by modeling two double axis neutron diffractometers, KARL and KANDI-II, located at the Israel Research reactors IRR-1 and IRR-2, respectively. The advantage of simulating these instruments is their simple design and small number of components. We focus on the simulation of a Soller slit collimator as well as Pyrolytic Graphite and Copper single crystal monochromators. The simulation is compared to neutron flux measurements, performed via activation analysis along the neutron beam as well as observed diffraction patterns from different powder samples. Calculated diffraction patterns are found to agree with observations to within 20%–50% in reflection peak width, while calculated attenuation of the neutron beam agrees to within 20% when the entire instrument is considered, and can show a discrepancy of up to 60% for individual components. Finally, a possible optimization of the neutron flux in the KARL diffractometer is presented.

New methods for the identification of malachite pigments with varying particle sizes used in ancient Chinese murals by spectroscopic techniques

This study attempts to propose a simple, low-interventive and higher accuracy identification method for malachite pigments with varying particle sizes based on attenuated total reflection-Fourier transform infrared (ATR-FTIR), and evaluate the accuracy of ATR-FTIR and ultraviolet–visible near-infrared (UV-VIS-NIR) spectroscopy for identifying particle sizes. The micro-morphology, particle size, colour difference, and spectral characteristics of the malachite samples were determined using scanning electron microscopy (SEM), laser particle size analysis, colourimetry, UV-VIS-NIR and ATR-FTIR spectrometry. The principal component analysis (PCA) and mathematical models based on nonlinear curve fitting using UV-VIS-NIR and FTIR spectral data were developed and evaluated for the particle size identification of various malachite samples (pure malachite samples, fresh and aged malachite-rabbit glue samples). SEM morphological results showed that the malachite pigments with smaller particle sizes appear to have irregular flakes with a few loose agglomerated granules attached to the surface. The weight-specific surface area also increased gradually as the pigment particle size decreased. The colour difference results revealed that smaller malachite particle size gradually shifted toward the red–blue regions in CIE L*a*b* colour space. In addition, more intense reflectance and IR spectral absorbance peaks were observed in the case of the smaller particle size. The above proposed methods of particle size identification proved to be highly feasible and effective in predicting pigment particle size, which were confirmed by the PCA identification results and the mathematical model. Also, ATR-FTIR spectroscopy could provide more accurate predictions than UV-VIS-NIR spectroscopy, by keeping prediction errors below 5.5 μm.

Biomass Estimation with GNSS Reflectometry Using a Deep Learning Retrieval Model

GNSS Reflectometry (GNSS-R) is an emerging technique for the remote sensing of the environment. Traditional GNSS-R bio-geophysical parameter retrieval algorithms and deep learning models utilize observables derived from only the peak power of the delay-Doppler maps (DDMs), discarding the rest. This reduces the data available, which potentially hinders estimation accuracy. In addition, reflections from water bodies dominate the signal amplitude, and using only the peak power in those areas is challenging. Motivated by all the above, we propose a novel deep learning retrieval model for biomass estimation that uses the full DDM of surface reflectivity. Experiments using CYGNSS data have illustrated the improvements achieved when using the full DDM of surface reflectivity. Our proposed model was able to estimate biomass, trained using the ESA Climate Change Initiative (CCI) biomass map, outperforming the model that used peak reflectivity. Global and regional analysis is provided along with an illustration of how biomass estimation is achieved when using the full DDM around water bodies. GNSS-R could become an efficient method for biomass monitoring with fast revisit times. However, an elaborate calibration is necessary for the retrieval models, to associate GNSS-R data with bio-geophysical parameters on the ground. To achieve this, further developments with improved training data are required, as well as work using in situ validation data. Nevertheless, using GNSS-R and deep learning retrieval models has the potential to enable fast and persistent biomass monitoring and help us better understand our changing climate.