First-principles study of two-dimensional van der Waals heterostructure based on ZnO and Mg(OH)2: A potential photocatalyst for water splitting

In this study, the structural, electronic and optical properties of the two-dimensional heterostructure based on ZnO and Mg(OH)₂ are investigated by first-principle calculations. The ZnO/Mg(OH)₂ heterostructure, formed by van der Waals (vdW) interaction, possesses a type-II band structure, which can separate the photogenerated electron–holes constantly. The heterostructure has decent band edge positions for the redox reaction to decompose the water at pH 0 and 7. As for the interfacial properties of the heterostructure, the trend of band bending of the ZnO and Mg(OH)₂ layers in the heterostructure is addressed, which will result a built-in electric field. Besides, the charge-density difference and potential drop across the interface of the ZnO/Mg(OH)₂ vdW heterostructure are also calculated. Finally, the heterostructure is demonstrated that it not only has excellent ability to capture the light near the visible spectrum region, but also can improve the optical performance for the monolayered ZnO and Mg(OH)₂.     

Absorbance and optical responsivity of two-dimensional mechanical resonators at oblique incidence

Optical reflectometry is a well known technique employed to measure the displacement response of mechanical resonators. This technique consists in shining monochromatic light on the resonator at normal incidence and measuring the intensity of reflected light. In the case of resonators fabricated from suspended membranes of two-dimensional materials, fluctuations of distance between the membrane and the underlying substrate are transduced into fluctuations of reflected light intensity. Here we consider an alternate configuration where we shine light at oblique incidence. Within the plane wave model, we calculate the absorbance of the membrane, the reflectance of the device composed of the membrane and the reflective substrate, and the optical responsivity defined as the derivative of reflectance with respect to membrane displacement. We illustrate our calculations with the example of a resonator based on monolayer molybdenum disulfide and find that these quantities can be tuned by changing the angle of incidence, especially in the case of s-polarized light. These results may serve to design experiments where the absorbance and optical responsivity of the resonator are tuned by tilting the device.     

Evolution of cooperation in the spatial public goods game with the third-order reputation evaluation

In this letter, in order to deeply explore the role of individual reputation in the evolutionary game dynamics, we present a new third-order reputation evaluation model to discuss the evolution of cooperation in the spatial public goods game. In the current model, we should not only consider the strategy (cooperation, C or defection, D) of a focal player, but also take his own reputation and his opponent's reputation status into account. Among them, the individual reputation will be divided into being good and bad according to the specified threshold, and the good player will be endowed with the more influential strategy transfer ability, which further helps to create the clusters of cooperative and good players within the population and then fosters the cooperation. A large plethora of experimental simulation results indicate that four rules under the third-order reputation mechanism can lead to the promotion of cooperation when compared to the traditional public goods game model. The current work is conductive to a better understanding of the persistence and emergence of collective cooperation in real-world systems.     

Investigation of effect of thiophene-2-acetic acid as an electron anchoring group for a photovoltaic device

Different anchoring groups such as thiophene-2-acetic and malonic acid were investigated for synthesis of new photosensitizers. The new dyes (photosensitizers) were made pure and determined by various analytical techniques. The chemical structure of synthesized materials was certified by analytical studies. UV-Visible and fluorescence spectra revealed intense fluorescence and absorption for organic photosensitizers. The cyclic voltammetry results showed that the two photosensitizers were suitable for dye sensitized solar cell preparation. The work electrode was gathered using tin (IV) oxide nanoparticles in dye-sensitized solar cells structure. The new photosensitizers and tin (IV) oxide were used for photovoltaic devices preparation. The power conversion efficiency was obtained as about 4.12 and 4.29% for Dye 1 and Dye 2, respectively.     

Resistive switching behavior and mechanism of room-temperature-fabricated flexible Al/TiS2-PVP/ITO/PET memory devices

The mixture of two-dimensional (2D) TiS₂ nanoflakes and polyvinylpyrrolidone (PVP) exhibits a nonvolatile, bipolar resistive switching behavior with a low resistance state (LRS)/high resistance state (HRS) current ratio of ～10² in the devices with a flexible Al/TiS₂-PVP/indium tin oxide (ITO)/polyethylene terephthalate (PET) structure. The polymer-assistant liquid-phase exfoliation of 2D nanoflakes from TiS₂ bulk material is processed in low-boiling solvent. And the fabrication process of these devices is performed entirely at room temperature. Such an energy-saving and scalable production process indicates a huge potential of large-scale industrial application. The AFM and TEM characterizations showed that the exfoliated 2D TiS₂ are flakes at micrometer scale with a layer-number of mostly 7 or 8. Both the HRS and the LRS can be kept for more than 10⁴ s. The endurance of devices was obtained over 100 direct current (DC) sweeping cycles with remarkable separations between different resistive states. The distributions of writing (set) and erasing (reset) voltages show that set and reset voltages are small (<2 V). Also, the resistive switching characteristics of the devices are stable during 1000 bending cycles. The switching behavior is explained by the thinning and recovery of Schottky barriers within devices.     

Electronic and optical properties of vacancy and B,N, O and F doped graphene: DFT study

Structural and optical properties of graphene with a vacancy and B, N, O and F doped graphene have been investigated computationally using density functional theory (DFT). We find that B is a p-type while N, O and F doped graphene layers, as well as graphene with a vacancy are n-type semiconductors. Optical properties for both cases of in plane $\left(E\perp c\right)$ and out of plane $\left(E6c\right)$ polarization of light are investigated. It is observed that with the increase in the number of electrons entering the supercell, the amount of absorption of the system decreases and the absorption peaks are transferred to higher energies (blue shift).     

Numerical investigation of a tunable metamaterial perfect absorber consisting of two-intersecting graphene nanoring arrays

In this paper, we report a numerical investigation of tunable dual-band metamaterial perfect absorber (MMPA) consisting of two-intersecting graphene nanorings arrays. The optical absorption performance of absorber is dominated by the inner/outer radius of nanorings and center distance between the two nanorings. For the resonance modes ${\lambda }_1$ and ${\lambda }_2$, the sensitivity of probing the surrounding refractive index can reach 7.97 μm/RIU and 13.27 μm/RIU respectively. The absorption performance of the under-study graphene nanorings can be flexibly adjusted by modulating the Fermi level of graphene with voltage. Due to excellent wavelength selectivity and high refractive-index sensitivity, the presented tunable dual-band MMPA has great application prospects as sensors in biopharmaceutical, environmental monitoring.     

Tunable double-beam optical bistability in an asymmetric double quantum-well system

We have proposed a scheme for double-beam optical bistability in a tunnel-coupled asymmetric double quantum-well driven by two optical fields circulating inside two independently unidirectional ring cavities. In contrast to the single-cavity case where single-photon saturated absorption and self Kerr-nonlinearity are dominant, the two-photon absorption and cross phase modulation can be enhanced via tunneling induced interference and have an important influence to the formation of bistability. The bistable behavior can be controlled effectively via the system parameters such as the input and detuning of control field, the detuning of the probe field, Fano interference strength and cooperation parameter. Furthermore, the proposed scheme has the ability to manipulate the outputs of two optical cavities simultaneously. Due to the flexible design of semiconductor quantum well, our scheme is more practical than atomic system, therefore it can be utilized to achieve dual all-optical switching which has application in optical communication and computing.     

Acoustic absorbers at low frequency based on split-tube metamaterials

The remarkable properties of acoustic metamaterials have attracted massive researches and applications, especially on low-frequency sound absorptions. Currently, most of the acoustic metamaterial absorbers employ resonances in plastic cavities, and their structural strengths are important in many circumstances, especially in harsh environment. However, studies of metamaterials including this point are very scarce. Here, we propose an acoustic metamaterial for low-frequency (<500 Hz) absorptions, composed of three nested square split tubes with inverted opening directions. The efficiency of the absorber is investigated both numerically and experimentally, and absorptions at the peeks are found to exceed 90% and the frequency can be effectively adjusted by tuning its geometric parameters. We further test its yield strength under compression and confirm its buckling behavior happens from the outmost layer. This tunable acoustic metamaterial with a fairly good mechanical strength may lead to broad applications in noise reduction.     

Manipulating electronic and magnetic properties of black phosphorene with 4d series transition metal adsorption

We carry out first-principles calculations within density-functional theory to investigate the structural, electronic and magnetic properties of 4d transition metal (TM) decorated monolayer black phosphorene (BP). The results indicate that the TM adsorption on BP can have dilute magnetic semiconductor (DMS) properties. The spin polarized semiconducting state is realized in BP by adsorption of Y, Nb and Ru, while a half-metal state is obtained by Tc adsorption. In the case of two same types of TMs adsorption on BP, only [email protected] shows DMS state. In particular, two different types of TMs decorated BP can induce magnetic moments, localized mainly on the 4d TMs and the neighboring P atoms. Furthermore, the 4d TMs may enrich the electronic properties of BP, such as half-metallic, metallic and semiconducting features. These findings suggest that the 4d TM adsorbed BP can be used as a potential next-generation spintronics and magnetic storage material.     

Correlated wave functions to approach the bound excited states of Li- and Be-

Explicitly correlated wave functions including a Jastrow factor to take into account the dynamical correlation effects, and a multi determinant model wave function to account for the non–dynamical correlations are used to study some metastable excited states of the negative ions Li^- and Be^-. A detailed analysis of one– and two–body properties has been carried out for these states. In particular the single–particle density as well as both the two–body inter electronic and center of mass densities have been obtained. All the calculations have been performed by using the variational Monte Carlo method.     

The geometric potential of a double-frequency corrugated surface

For an electron confined to a surface reconstructed by double-frequency corrugations, we give the effective Hamiltonian by the formula of geometric influences, obtain an additive scalar potential induced by curvature that consists of attractive wells with different depth. The difference is generated by the multiple frequency of the double-frequency corrugation. Subsequently, we investigate the effects of geometric potential on the transmission probability, and find the resonant tunneling peaks becoming rapidly sharper and the transmission gaps being substantially widened with increasing the multiple frequency. As a potential application, double-frequency corrugations can be employed to select electrons with particular incident energy, as an electronic switch, which are more effective than a single-frequency ones.     

Numerical and experimental investigations on the band-gap characteristics of metamaterial multi-span beams

A novel metamaterial multi-span beam with periodic simple supports and local resonators is designed and investigated. The frequency responses of the proposed metamaterial multi-span beam are computed by the spectral element method (SEM). The accuracy and feasibility of the SEM are verified by the finite element method (FEM) and the vibration experiments. The results show that the metamaterial multi-span beam could generate both the local resonance band-gaps in the low-frequency ranges and the Bragg band-gaps in the medium and high frequency regions. By adjusting the natural frequencies of the local resonators, the thickness of the base beam and the length of the unit-cell, the local resonance and the Bragg band-gaps can be controlled, respectively. The coupling effects of these two kinds of band-gaps are investigated by the parametrical design, which broadens the band-gaps and consequently improves the vibration reduction performance.     

Cavitation based cleaner technologies for biodiesel production and processing of hydrocarbon streams: A perspective on key fundamentals,missing process data and economic feasibility – A review

The present review emphasizes the role of hydrodynamic cavitation (HC) and acoustic cavitation in clean and green technologies for selected fuels (of hydrocarbon origins such as gasoline, naphtha, diesel, heavy oil, and crude oil) processing applications including biodiesel production. Herein, the role of cavitation reactors, their geometrical parameters, physicochemical properties of liquid media, liquid oxidants, catalyst loading, reactive oxygen species, and different types of emulsification and formation of radicals, formation as well as extraction of formed by-products are systematically reviewed. Among all types of HC reactors, vortex diode and single hole orifices revealed more than 95 % desulfurization yield and a 20 % viscosity reduction in heavy oil upgrading, while multi-hole orifice (100 holes) and slit Venturi allowed obtaining the best biodiesel production processes in terms of high (%) yield, low cost of treatment, and short processing time (5 min; 99 % biodiesel; 4.80 USD/m³). On the other hand, the acoustic cavitation devices are likely to be the most effective in biodiesel production based on ultrasonic bath (90 min; 95 %; 6.7 $/m³) and desulfurization treatment based on ultrasonic transducers (15 min; 98.3 % desulfurization; 10.8 $/m³). The implementation of HC-based processes reveals to be the most cost-effective method over acoustic cavitation-based devices. Finally, by reviewing the ongoing applications and development works, the limitations and challenges for further research are addressed emphasizing the cleaner production and guidelines for future scientists to assure obtaining comprehensive data useful for the research community.