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In this study, bismuthene was intercalated between bilayer Ti2CTx to induce significant modifications in its electronic and phonon structures, thereby enhancing its thermoelectric properties. First-principles calculations reveal that the insertion of bismuthene transforms the Ti2CO2 system from a semiconductor into a metal and optimizes the thermoelectric properties of bilayer Ti2CO2 by enhancing its power factor and reducing its lattice thermal conductivity. Under the first-principles calculation parameters used in this study, the ZT of the Ti2CO2 system increased from 0.12 to 0.55. Conversely, for metallic bilayer MXenes, the introduction of bismuthene led to a substantial decrease in ZT (from 0.53 to 0.11 in the Ti2C system and from 0.07 to 0.05 in the Ti2CCl2 system). This study investigates the physical mechanisms underlying the enhancement of thermoelectric properties from both electronic and phononic perspectives and provides theoretical insights into the development and application of MXene-based thermoelectric materials.
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Core-shell nanostructures are a typical material design. Usually, it consists of a core wrapped in a shell. It has attracted much attention due to its tunable structure and composition, high surface area, and high programmability. The properties and resonance frequency of their surface plasmons can be adjusted by regulating the shape, size, and composition of metal core-shell nanostructures. This interaction makes core-shell nanostructures an excellent platform for plasmon-enhanced optical effects. This Perspective explores the categories of core-shell nanostructures, their exchanges with excitons in two-dimensional materials, their spectrum-enhanced aspects, and prospects for future applications of core-shell nanostructures.
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In this paper, the optical and electron transport properties of the two-dimensional (2D) van der Waals (vdW) niobium oxide dichloride (NbOCl2) crystal with extremely high second-order nonlinear coefficients are investigated theoretically. We found that the strong absorption of NbOCl2 in the infrared region is caused by the indirect transition accompanied by phonons and confirmed that the interaction between layers is very weak. However, the study of electron transport properties shows that the interlayer interaction of NbOCl2 has a certain degree of influence on the scalability of electrical and optical properties. Because of the strong anisotropy of the NbOCl2 material, it will be a more optimized choice for constructing on-chip photoelectric or thermal devices in the Nb-Cl-Nb direction.
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In this article, the linear and nonlinear optical properties of in-plane lateral MoSe2-WSe2 heterostructures are theoretically investigated. The polarization-dependent strongest optical absorption in one-photon absorption occurs in charge transfer excited states, where electrons transfer from WSe2 to MoSe2. This phenomenon is supported by the LUMO (lowest unoccupied molecular orbital) and HUMO (highest occupied molecular orbital) imaging obtained through scanning tunneling microscopy. The charge difference density and transition density matrix are used to interpret the electronic transitions, and these interpretations rely on the concept of transition density. The optical properties of two-photon absorption in its nonlinear optical process are significantly different from the excitation in one-photon absorption, where the strongest optical absorption is contributed from direct transition from the ground state to the final state without going through an intermediate excited state, due to the very large difference of permanent dipole moments between the excited and ground states. Our results also reveal directional fluorescence and physical mechanism of in-plane lateral MoSe2-WSe2 heterostructures. Our work can provide insights into the physical mechanism of the optical properties of in-plane lateral MoSe2-WSe2 heterostructures.
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In this paper, the energy bands, interlayer interactions and thermoelectric effects of twisted bilayer borophene (TBB) synthesized on Ag (111) are studied theoretically. The results manifest the advantages of twistronics, where the high electrical conductivity and the large Seebeck coefficient are regulated to the same range, which lead to the significantly increase of figure of merit ZT than that of bilayer borophene (BB) without twist, where the BB without twist is successfully synthesized on Ag (111) film is recently experimental report [Nat. Mater. 2022, 21, 35]. For the TBB synthesized of on Ag (111) film, theoretical analysis demonstrates that TBB and Ag are relatively strongly coupled, and TBB becomes a metallic 2D material, where the top and bottom borophene layers are semiconducting and metallic, respectively. TBB exhibits excellent thermoelectric efficiency due to the charge transfer bonding between the layers, less electron localization, and the regulation of Seebeck coefficient, electrical conductivity, and ZT at the same region of chemical potential and the same temperature by twistronics. The structure-property relationship offers the possibility of applying TBB in thermoelectric devices.
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Optical and spectral properties of carbon nanohoop with Möbius topology is of great interest in nano-science and nano-technology. And it can be imagined that it has a lot of unexpected potential application prospects. However, theoretical calculations based on some figure-of-eight helicene carbon nanohoop with Möbius topology are still insufficient. Therefore, in this paper, we theoretically study the optical and spectral properties of figure-of-eight helicene carbon nanohoop with Möbius topology. Optical and spectral properties are analyzed with visualization method of transition density matrix and charge density difference, which reveal the unique characterization of carbon nanohoop with Möbius topology. Our results can not only deepen the understanding of the optical physical mechanisms of the nanorings with mobius carbons, but also provide deeper insight on optical properties and potential design on optical nanodevices.
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The development of industry has triggered an increasingly severe demand for new functional materials. In recent years, researches on high-entropy oxides (HEOs) are more comprehensive and in-depth, and their fascinating properties are gradually known to the public. The unique elemental synergistic effect and lattice distortion endow the high-entropy family with various untapped potential, and wide application fields and outstanding performance of HEOs make them candidates for future materials. In this review, the concept, structure, and synthesis of HEOs are firstly highlighted. Secondly, a variety of excellent properties and applications in the fields of mechanics, electrics, thermotics, optics and magnetics are summarized. This work provides a comprehensive overview about HEOs, facilitating the development of modern functionalities of the high-entropy family.
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It is important to reveal the optical properties and physical mechanisms of electron transitions within planar π-extended cycloparaphenylenes (CPPs) with full armchair edge topology in nanoscience and nanotechnology. The optical properties of the planar π-extended ring stripped from the Au(111) surface are theoretically studied, based on the latest experimental synthesis [Nat. Chem. 2022, 14, 871]. Our calculation results indicate that there is a blue-shift of absorption peaks in non-planar systems compared with planar systems. For non-planar systems, we proved that there is no fluorescence in the closed loop while the open loop exhibits fluorescence, using charge density differences and transition densities as evidence. And we realized the transition from the weak excited state to the strong excited state by the two photon absorption (TPA) method. The resonance Raman spectrum confirmed that the S1 excited state of the non-planar closed loop is a dark excited state. Moreover, there is a red-shift of absorption peaks in non-planar charged systems compared with non-planar uncharged systems. We also investigated the visualization of charge transfer using absorption and fluorescence spectroscopy. Our results can provide more insights into the optical properties and potential design of optical nanodevices.
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Organic solar cells (OSCs) have emerged as a promising new energy technology because of their advantages of efficient light harvesting, comprehensive material sources, and flexible and translucent devices. In this study, fluorescence resonance energy transfer (FRET) and intermolecular charge transfer (ICT) in the donor-acceptor system for efficient OSCs of the Y6:PM6 heterostructure are investigated with ultrafast pump-probe transient absorption spectroscopy, time-resolved fluorescence spectroscopy, steady absorption, and fluorescence spectroscopy, which is significantly supported by theoretical results. The physical mechanisms of FRET and ICT in the donor-acceptor system for efficient OSCs of the Y6:PM6 heterostructure are investigated theoretically and experimentally. FRET can decrease the recombination of electron-hole in the donor's fluorescence and enhance the acceptor's fluorescence. Our study contributes to a better understanding of FRET and ICT and provides valuable references for the rational design of FRET- and ICT-based OSCs.
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Zigzag graphene nanoribbons (GNRs) were selected as electrodes, and the electron transport properties, optical properties, and thermoelectric properties of four fullerene cluster-based molecular devices were studied. By applying different voltages on them, their I-V curves exhibited the multiple negative differential resistance (NDR) effect and the platform effect, which are described in more detail using their density of states (DOS) and projected density of states (PDOS). The results of rotating two types of (C60)4 molecules verify that both the NDR and the platform effects are essential characteristics of them. Furthermore, an examination is conducted on the photocurrent of the devices at the point of maximum light absorption, revealing that α-(C60)4 connected by a [2+2] ring addition bond in the transport direction exhibits superior optical properties and works better as a photoelectric device than ß-(C60)4 connected via a C-C single bond in the transport direction. Finally, the thermoelectric current of the devices was studied. Our results contribute to the understanding and the potential application of single devices based on fullerene clusters in the area of molecular electronics.
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In this study, a capillary device based on the surface plasmon-enhanced Raman scattering effect was prepared by a simple and easy method. First, the capillary was treated with APTES solution. Due to the electrostatic effect, gold nanoparticles could be easily and tightly assembled in the capillary inner wall. On this basis, the effects of changing the concentration of APTES, the concentration of colloids and the soaking time of the capillary in the colloids on the assembly of gold nanoparticles on the inner wall of the capillary were studied, and the SERS enhancement effect under different conditions was analyzed, and the optimal solution was successfully found. At the same time, the reason why the capillary substrate shows better SERS performance than the traditional planar substrate is deeply discussed. Since the nanoparticles can be attached to the upper and lower surfaces of the inner wall of the capillary, the utilization rate of nanoparticles and laser is improved, thereby achieving higher enhancement. For the detection of the probe molecule rhodamine 6G, it was proved that the substrate has good uniformity and the lowest detection limit can reach 10-10 M. Finally, the real-life pesticide thiram and the food additive aspartame were tested, and the detection limits could reach 10-6 M and 0.25 g L-1. It is confirmed that the prepared capillary shows excellent SERS performance and can be used for rapid detection in various fields.
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Nanopartículas del Metal , Plaguicidas , Oro/química , Nanopartículas del Metal/química , Tiram , Espectrometría Raman/métodos , ColoidesRESUMEN
Chirality is a concept that one object is not superimposable on its mirror image by translation and rotation. In particular, chiral plasmonics have been widely investigated due to their excellent optical chiral properties, and have led to numerous applications such as optical polarizing element etc. In this study, we develop a model based on the concept of the interaction between harmonic oscillators to investigate and explain the optical chiral mechanisms of strongly coupled metal nanoparticles (MNPs). The chirality of the scattering, absorption, and photoluminescence spectra are carefully discussed in detail. The results show that the chirality of the system originates not only from the orientations of the MNPs, but also from the different eigen parameters between them. Specifically, the derived three factors contribute to the chirality: the symmetry, the coupling strength, and the coherent superposition of the emitted electric field. This work provides a deeper understanding on the chiral plasmonics and may guide relevant applications in theory.
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Schistosoma japonicum had once caused the greatest disease burden in China and has still been transmitted in some hilly areas, for example, in Shitai of Anhui province, where rodents are projected to be the main reservoir. This may lead to a critical need of molecular tools with high efficiency in monitoring the dynamic of the rodent-associated S. japonicum, as an appropriate amount of schistosome input can re-establish its life cycle in a place with snails and then result in the re-emergence of schistosomiasis. Therefore, the goal of this study was to develop high polymorphic microsatellites from the whole genome of rodent-associated S. japonicum strain to monitor its transmission dynamic. We sampled the hilly schistosome isolate from Shitai of Anhui in China and sequenced the parasite with the next-generation sequencing technology. The whole genome was assembled with four different approaches. We then developed 71 microsatellite markers at a genome-wide scale throughout two best assembled genomes. Based on their chromosome mapping and the expected length of targeted sequences, we selected 24 markers for the development of multiplex reactions. Two multiplexes composed of 10 loci were finally developed, and their potential was revealed by their successful application on and capturing the genetic diversity of three schistosome populations. The selected 10 markers, each with clear chromosome location and characteristics, will be greatly useful in tracing the dispersal pathways or/and dynamics of the rodent-associated S. japonicum or others in the hilly area of China or elsewhere.
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Schistosoma japonicum , Esquistosomiasis Japónica , Animales , Esquistosomiasis Japónica/parasitología , China , Repeticiones de Microsatélite , Caracoles/parasitología , Roedores/genética , Secuenciación Completa del GenomaRESUMEN
In this paper, we theoretically investigated spectral physics on Cu(III) complexes formed by the oxidative addition of α-haloacetonitrile to ionic and neutral Cu(I) complexes, stimulated by recent experimental reports. Firstly, the electronic structures of reactants of α-haloacetonitrile and neutral Cu(I) and two kinds of products of Cu(III) complexes are visualized with the density of state (DOS) and orbital energy levels of HOMO and LUMO. The visually manifested static and dynamic polarizability as well as the first hyperpolarizability are employed to reveal the vibrational modes of the normal and resonance Raman spectra of two Cu(III) complexes. The nuclear magnetic resonance (NMR) spectra are not only used to identify the reactants and products but also to distinguish between two Cu(III) complexes. The charge difference density (CDD) reveals intramolecular charge transfer in electronic transitions in optical absorption spectra. The CDDs in fluorescence visually reveal electron-hole recombination. Our results promote a deeper understanding of the physical mechanism of stable Cu(III) produced by the oxidative addition of an alkyl halide.
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Teoría Cuántica , Espectrometría Raman , Modelos Moleculares , Conformación Molecular , Electricidad Estática , Espectroscopía Infrarroja por Transformada de Fourier , Estrés Oxidativo , Termodinámica , Espectrofotometría UltravioletaRESUMEN
Transition metal dichalcogenides (TMDCs) have good flexibility, light absorption, and carrier mobility, and can be used to fabricate wearable devices and photodetectors. In addition, the band gaps of these materials are adjustable, which are related to the number of stacking layers. The the material properties can be changed by vertically stacking TMDCs to form van der Waals (vdW) heterostructures. Compared with single-layer TMDC, the vdW heterostructure has better light response and more efficient photoelectric conversion. Interlayer excitons formed in vdW heterostructure have a longer exciton lifetime and unique valley selectivity compared with intralayer excitons, which promotes the research on TMDCs materials in photoelectric field, valley electronics, carrier dynamics, etc. In this paper, the methods of synthesizing heterostructures are introduced. Photoelectric properties, valley dynamics, electronic properties and related applications of TMDCs vdW heterostructures are also discussed. Heterostructures stacked with different materials, stacking modes, and twist angles all can affect the properties. Hence, it brings more creativity and research direction to the material field.
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Surface-enhanced Raman scattering (SERS) is recognized as one of the most favored techniques for enhancing Raman signals. The morphology of the SERS substrate profoundly affects molecular Raman spectra. This study aimed to construct a ring-mounted nanostructured substrate via liquid-liquid two-phase self-assembly incorporated with anodic aluminum oxide (AAO) membrane transfer techniques. High-density nanoparticles (NPs) assembled on AAO membranes were ascribed to reduce the diameters of the nanopores, with Au-Ag alloy NPs to regulate the dielectric constant so as to reveal the local surface plasmon resonance tunability. SERS engineered in this way allowed for the fabrication of a ring-mounted nanostructured substrate where the distribution density of NPs and dielectric constant could be independently fine-tuned. High SERS activity of the substrate was revealed by detecting the enhanced factor of crystal violet and rhodamine 6G molecules, which was up to 1.56 × 106. Moreover, SERS of thiram target molecules confirmed the supersensitivity and repeatability of the substrate as a practical application. The results of this study manifested a low-cost but high-efficiency ring-mounted nanostructured SERS substrate that might be suitable in many fields, including biosensing, medical research, environmental monitoring, and optoelectronics.
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BACKGROUND: Schistosoma japonicum was once one of the most severe parasitic diseases in China. After 70 years of national schistosomiasis control programmes, the prevalence and associated morbidity of the infection have been reduced to a much lower level. However, due to the low sensitivity of the current detection approaches, many minor infections in humans could not be identified and ultimately develop chronic injuries with liver abnormalities, a specific 'network' echogenic pattern under ultrasonography. Therefore, as more people take part in physical examinations, we performed this meta-analysis to estimate the overall prevalence of schistosomiasis-associated liver abnormalities in China. METHODS: The publications were searched systematically across five electronic databases. All eligible studies were assessed with quality evaluation forms. Heterogeneity of studies was determined using the I2 and Q tests. A random effects or fixed effects model was employed based on heterogeneity results. The pooled prevalence and its 95% confidence intervals were calculated with the Freeman-Tukey double arcsine transformation. All analyses were conducted using R with the "meta" package. The protocol registration number was CRD42021232982. RESULTS: A total of 19 relevant articles, including 21 studies, were included. The average score of study quality was 6.4 (total score 7), indicating high quality of all included studies. A total of 268, 247 persons were included, and 43, 917 persons were diagnosed with schistosomiasis liver abnormalities by ultrasonography. High degrees of heterogeneity existed among all studies or within subgroups. The overall pooled prevalence was 18.64% (95% CI: 11.88-26.50%). The estimate significantly increased over time and varied among provinces, with the highest in Shanghai and the lowest in Sichuan. The estimate in people aged 60 years or older was significantly higher than that in people of all ages. No significant difference was seen when based on study areas (urban or rural areas) or gender. CONCLUSION: The long-term burden of schistosomiasis in China remains large, as nearly one-fifth of the examined persons were diagnosed with schistosomiasis liver abnormalities. The pooled prevalence was associated with regions or age groups. Such may have a high reference value in the exact calculation of the disease burden and can be helpful for policy makers in prioritizing public health.
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Schistosoma japonicum , Esquistosomiasis Japónica , Animales , China/epidemiología , Humanos , Hígado/diagnóstico por imagen , Persona de Mediana Edad , Prevalencia , Esquistosomiasis Japónica/diagnóstico por imagen , Esquistosomiasis Japónica/epidemiología , UltrasonografíaRESUMEN
BACKGROUND: Oncomelania hupensis hupensis is the only intermediate host of Schistosoma japonicum, the causative agent of schistosomiasis in China and is therefore of significant medical and veterinary health importance. Although tremendous progress has been achieved, there remains an understudied area of approximately 2.06 billion m2 of potential snail habitats. This area could be further increased by annual flooding. Therefore, an understanding of population genetics of snails in these areas may be useful for future monitoring and control activities. METHODS AND RESULTS: We sampled snails from Hexian (HX), Zongyang (ZY) and Shitai (ST) in Anhui (schistosomiasis transmission control), and from Hengtang (HT), Taicang (TC), Dongsan (DS) and Xisan (XS) in Jiangsu (schistosomiasis transmission interrupted), downstream of Anhui. ST, DS and XS are classified as hilly and mountainous areas, and HX, ZY, TC and HT as lake and marshland areas. The mitochondrial cytochrome c oxidase subunit I gene were sequenced. Out of 115 snails analyzed, 29 haplotypes were identified. We observed 56 (8.72%) polymorphic sites consisting of 51 transitions, four transversions and one multiple mutational change. The overall haplotype and nucleotide diversity were 0.899 and 0.01569, respectively. Snail populations in Anhui had higher genetic diversity than in Jiangsu. 73.32% of total variation was distributed among sites and 26.68% within sites. Snails were significantly separated according to eco-epidemiological settings in both network and phylogenetic analyses. CONCLUSION: Our results could provide important guidance towards assessing coevolutionary interactions of snails with S. japonicum, as well as for future molluscan host monitoring and control activities.
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Ciclooxigenasa 1/genética , Gastrópodos/clasificación , Gastrópodos/genética , Genes Mitocondriales , Variación Genética , Animales , Genética de Población , Haplotipos , Humanos , Filogenia , Reacción en Cadena de la Polimerasa , Análisis de Secuencia de ADNRESUMEN
Metal nanohole arrays show excellent performance when applied for sensing, optical fibers, and surface-enhanced spectroscopy, but they are not ideal candidates for surface-enhanced coherent anti-Stokes Raman scattering (SECARS) because of their low enhancement factor (EF). Here, the finite element method was used to study the dependence of the period, width, and thickness of nanoslits on the EF of SECARS and optical transmission in Au nanohole-slit arrays. Nanoslits across the nanoholes significantly modulated the SECARS signal, and we observed an â¼106 improvement in the EF of SECARS compared with the nanohole-only structure. Uniform and stable 2D hotspots at the open surface of plasmonic nanohole-slit structures provided a huge SECARS EF as high as 18 orders of magnitude. Directional SECARS emission revealed strong forward and backscattering with high directionality, showing a smaller divergence angle of 14° on the reflective side of the nanohole-slit array. These results provide a fundamental understanding of SECARS in coupled nanohole-slit arrays and are useful for designing a SECARS platform with high sensitivity.
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It is great challenge and interesting for researchers to fabricate substrates for enhanced Raman and sensor, and assemble some easy-to-synthesize metallic nanomaterials into controllable nanostructures with special morphologies and arrangements, via alternating current (AC) electric field. The Au-Ag alloy nanoparticles (Au-Ag alloy NPs) colloidal suspension with excellent dispersibility synthesized by wet chemical method, and the morphology of the assembly can be well controlled by regulating the frequency of the AC electric field. Au-Ag alloy nanochains array (Au-Ag ANCs) with dense plasmonic "hot spots" is formed when the AC electric field of 4Vpp-30kHz is applied, which is supported by the result of finite element method (FEM) numerical simulation. Experimental results demonstrate that Au-Ag ANCs show excellent SERS activity: Au-Ag ANCs can detect both Rhodamine 6G (Rh6G) and crystal violet (CV) in the magnitude order of 10-10 M, and the Raman peaks intensity and analyte concentration has a strong linear correlation (R2 is 0.99339 and 0.95916, respectively). Besides, the introduction of Au-Ag ANCs makes the Raman spectra intensity of thiram (a pesticide) with a concentration of 30â ppm on the surface of the blank ITO glass significantly enhanced, and it can detect thiram with a concentration as low as 0.03â ppm. In addition, Au-Ag ANCs substrate exhibits great uniformity and stability, so they have considerable application potential in the field of quantitative detection of trace substances.