Heterojunction is featured with an interface between two different components. Due to their unequal electronic structures, like Fermi energy, band gap, and band edges, charge transfer and interfacial charge separations are often resulted. This offers large space for rational design of advanced heterojunctions towards various applications, such as solar cells, catalysts and transistors. The special topic on [Detail] ...(Ed. Chenghua Sun) collects some articles on this topic, covering the applications in photocatalysis, solar cells, hydrogen production, hydrogen storage, etc. [Photo credits: Lin Ju at Anyang Normal University.] Download cover
Ying-Xun Zhang, Ning Wang, and their collaborators systematically reviewed the molecular dynamics and its application to heavy ion collisions at low and intermediate energies .
Zirconia has many important phases with Zr coordination varying from six-fold in the orthorhombic phase to eight-fold in the cubic and tetragonal phases. Development of empirical potentials to describe these zirconia phases is an important but long-standing challenge, and it is a bottleneck for theoretical investigation of large zirconia structures. Here, instead of using the standard core–shell model, we developed a new potential for zirconia by combining the long-range Coulomb interaction and bondorder Tersoff model. The bond-order characteristic of the Tersoff potential enables it to be well suited to describe the zirconia phases with different coordination numbers. In particular, the complex monoclinic phase with two inequivalent oxygen atoms, which is difficult to describe with most existing empirical potentials, is well described by this newly developed potential. This potential provides reasonable predictions of most of the static and dynamic properties of various zirconia phases. Besides its clear physical essence, this potential is at least one order of magnitude faster than core–shell based potentials in molecular dynamics simulation. This is because it does not include an ultralight shell that requires an extremely small time step. We also provide potential scripts for the widely used simulation packages GULP and LAMMPS.
Clathrate hydrates (CHs) are one of the most promising molecular structures in applications of gas capture and storage, and gas separations. Fundamental knowledge of mechanical characteristics of CHs is of crucial importance for assessing gas storage and separations at cold conditions, as well as understanding their stability and formation mechanisms. Here, the tensile mechanical properties of structural I CHs encapsulating a variety of guest species (CH4, NH3, H2S, CH2O, CH3OH, and CH3SH) that have different abilities to form hydrogen (H-) bonds with water molecule are explored by classical molecular dynamics (MD) simulations. All investigated CHs are structurally stable clathrate structures. Basic mechanical properties of CHs including tensile limit and Young’s modulus are dominated by the H-bonding ability of host–guest molecules and the guest molecular polarity. CHs containing small CH4, CH2O and H2S guest molecules that possess weak H-bonding ability are mechanically robust clathrate structures and mechanically destabilized via brittle failure on the (1 0 1) plane. However, those entrapping CH3SH, CH3OH, and NH3 that have strong H-bonding ability are mechanically weak molecular structures and mechanically destabilized through ductile failure as a result of gradual global dissociation of clathrate cages.
In view of wide applications of structured light fields and plasmonic vortices, we propose the concept of compound plasmonic vortex and design several structured plasmonic vortex generators. This kind of structured plasmonic vortex generators consists of multiple spiral nanoslits and they can generate two or more concentric plasmonic vortices. Different from Laguerre–Gaussian beam, the topological charge of the plasmonic vortex in different region is different. Theoretical analysis lays the basis for the design of radially structured plasmonic vortex generators and numerical simulations for several examples confirm the effectiveness of the design principle. The discussions about the interference of vortex fields definite the generation condition for the structured vortex. This work provides a design methodology for generating new vortices using spiral nanoslits and the advanced radially structured plasmonic vortices is helpful for broadening the applications of vortex fields.
The coherent potential approximation (CPA) within full counting statistics (FCS) formalism is shown to be a suitable method to investigate average electric conductance, shot noise as well as higher order cumulants in disordered systems. We develop a similar FCS-CPA formalism for phonon transport through disordered systems. As a byproduct, we derive relations among coefficients of different phonon current cumulants. We apply the FCS-CPA method to investigate phonon transport properties of graphene systems in the presence of disorders. For binary disorders as well as Anderson disorders, we calculate up to the 8-th phonon transmission moments and demonstrate that the numerical results of the FCS-CPA method agree very well with that of the brute force method. The benchmark shows that the FCS-CPA method achieves 20 times more speedup ratio. Collective features of phonon current cumulants are also revealed.
Heterostructure is an effective approach in modulating the physical and chemical behavior of materials. Here, the first-principles calculations were carried out to explore the structural, electronic, and carrier mobility properties of Janus MoSSe/GaN heterostructures. This heterostructure exhibits a superior high carrier mobility of 281.28 cm2·V−1·s−1 for electron carrier and 3951.2 cm2·V−1·s−1 for hole carrier. Particularly, the magnitude of the carrier mobility can be further tuned by Janus structure and stacking modes of the heterostructure. It is revealed that the equivalent mass and elastic moduli strongly affect the carrier mobility of the heterostructure, while the deformation potential contributes to the different carrier mobility for electron and hole of the heterostructure. These results suggest that the Janus MoSSe/GaN heterostructures have many potential applications for the unique carrier mobility.
As high-performance organic semiconductors, π-conjugated polymers have attracted much attention due to their charming advantages including low-cost, solution processability, mechanical flexibility, and tunable optoelectronic properties. During the past several decades, the great advances have been made in polymers-based OFETs with p-type, n-type or even ambipolar characterics. Through chemical modification and alignment optimization, lots of conjugated polymers exhibited superior mobilities, and some mobilities are even larger than 10 cm2·V−1·s−1 in OFETs, which makes them very promising for the applications in organic electronic devices. This review describes the recent progress of the high performance polymers used in OFETs from the aspects of molecular design and assembly strategy. Furthermore, the current challenges and outlook in the design and development of conjugated polymers are also mentioned.
A recent review  provides detailed information on the synthesis, optical properties, applications and potential development of all-inorganic metal halide nanostructured perovskites.
Brownian particles suspended in disordered crowded environments often exhibit non-Gaussian normal diffusion (NGND), whereby their displacements grow with mean square proportional to the observation time and non-Gaussian statistics. Their distributions appear to decay almost exponentially according to “universal” laws largely insensitive to the observation time. This effect is generically attributed to slow environmental fluctuations, which perturb the local configuration of the suspension medium. To investigate the microscopic mechanisms responsible for the NGND phenomenon, we study Brownian diffusion in low dimensional systems, like the free diffusion of ellipsoidal and active particles, the diffusion of colloidal particles in fluctuating corrugated channels and Brownian motion in arrays of planar convective rolls. NGND appears to be a transient effect related to the time modulation of the instantaneous particle’s diffusivity, which can occur even under equilibrium conditions. Consequently, we propose to generalize the definition of NGND to include transient displacement distributions which vary continuously with the observation time. To this purpose, we provide a heuristic one-parameter function, which fits all time-dependent transient displacement distributions corresponding to the same diffusion constant. Moreover, we reveal the existence of low dimensional systems where the NGND distributions are not leptokurtic (fat exponential tails), as often reported in the literature, but platykurtic (thin sub-Gaussian tails), i.e., with negative excess kurtosis. The actual nature of the NGND transients is related to the specific microscopic dynamics of the diffusing particle.
We retrospect three abstract models for heat engines which include a classic abstract model in textbook of thermal physics, a primary abstract model for finite-time heat engines, and a refined abstract model for finite-time heat engines. The detailed models of heat engines in literature of finite-time thermodynamics may be mapped into the refined abstract model. The future developments based on the refined abstract model are also surveyed.
Low-dimensional all-inorganic metal halide perovskite (AIMHP) materials, as a new class of nanomaterials, hold great promise for various optoelectronic devices. In the past few years, tremendous progress has been achieved in the development of efficient and stable AIMHP nanomaterials for optical property studies and related applications. Here, we offer a critical overview on the unique merits and the state-of-the-art design of AIMHP using different composition strategies. Then, the effects of material compositions, dimensionality, morphologies and structures on optical properties are summarized. We also comprehensively present recent advances in the development AIMHP nanomaterials for practical applications including solar cells, light-emitting diodes, lasers and photodetectors. Lastly, the critical challenges and future opportunities in this emerging field are highlighted.
Measuring the orbital angular momentum (OAM) of vortex beams, including the magnitude and the sign, has great application prospects due to its theoretically unbounded and orthogonal modes. Here, the sign-distinguishable OAM measurement in optomechanics is proposed, which is achieved by monitoring the shift of the transmission spectrum of the probe field in a double Laguerre–Gaussian (LG) rotational-cavity system. Compared with the traditional single LG rotational cavity, an asymmetric optomechanically induced transparency window can occur in our system. Meanwhile, the position of the resonance valley has a strong correlation with the magnitude and sign of OAM. This originally comes from the fact that the effective detuning of the cavity mode from the driving field can vary with the magnitude and sign of OAM, which causes the spectral shift to be directional for different signs of OAM. Our scheme solves the shortcoming of the inability to distinguish the sign of OAM in optomechanics, and works well for high-order vortex beams with topological charge value±45, which is a significant improvement for measuring OAM based on the cavity optomechanical system.
We use an interferometic scheme to extract the phase distribution of the electron wave packet from above-threshold ionization in elliptically polarized laser fields. In this scheme, an electron wave packet released from a circularly polarized laser pulse acts as a reference wave and interferes with the electron wave packet ionized by a time-delayed counter-rotating elliptically polarized laser field. The generated vortex-shaped interference pattern in the photoelectron momentum distribution enables us to extract the phase distribution of the electron wave packet in the elliptically polarized laser pulse with high precision. By artificially screening the ionic potential at different ranges when solving the time-dependent Schördinger equation, we find that the angle-dependent phase distribution of the electron wave packet in the elliptically polarized laser field shows an obvious angular shift as compared to the strong-field approximation, whose value is the same as the attoclock shift. We also show that the amplitude of the angle-dependent phase distribution is sensitive to the ellipticity of the laser pulse, providing an alternative way to precisely calibrate the laser ellipticity in the attoclock measurement.
We extend the idea of laser cooling with adiabatic passage to multi-level type-II transitions. We find the cooling force can be significantly enhanced when a proper magnetic field is applied. That is because the magnetic field decomposes the multi-level system into several two-level sub-systems, hence the stimulated absorption and stimulated emission can occur in order, allowing for the multiple photon momentum transfer. We show that this scheme also works on the laser-coolable molecules with a better cooling effect compared to the conventional Doppler cooling. A reduced dependence on spontaneous emission based on our scheme is observed as well. Our results suggest this scheme is very feasible for laser cooling of polar molecules.
This brief review summarizes recent theoretical and experimental results which predict and establish the existence of quantum droplets (QDs), i.e., robust two- and three-dimensional (2D and 3D) selftrapped states in Bose–Einstein condensates (BECs), which are stabilized by effective self-repulsion induced by quantum fluctuations around the mean-field (MF) states [alias the Lee–Huang–Yang (LHY) effect]. The basic models are presented, taking special care of the dimension crossover, 2D→3D. Recently reported experimental results, which exhibit stable 3D and quasi-2D QDs in binary BECs, with the inter-component attraction slightly exceeding the MF self-repulsion in each component, and in single-component condensates of atoms carrying permanent magnetic moments, are presented in some detail. The summary of theoretical results is focused, chiefly, on 3D and quasi-2D QDs with embedded vorticity, as the possibility to stabilize such states is a remarkable prediction. Stable vortex states are presented both for QDs in free space, and for singular but physically relevant 2D modes pulled to the center by the inverse-square potential, with the quantum collapse suppressed by the LHY effect.
Nonlocal quantum correlations among the quantum subsystems play essential roles in quantum science. The violation of the Svetlichny inequality provides sufficient conditions of genuine tripartite nonlocality. We provide tight upper bounds on the maximal quantum value of the Svetlichny operators under local filtering operations, and present a qualitative analytical analysis on the hidden genuine nonlocality for three-qubit systems. We investigate in detail two classes of three-qubit states whose hidden genuine nonlocalities can be revealed by local filtering.
Considering a double-headed Brownian motor moving with both translational and rotational degrees of freedom, we investigate the directed transport properties of the system in a traveling-wave potential. It is found that the traveling wave provides the essential condition of the directed transport for the system, and at an appropriate angular frequency, the positive current can be optimized. A general current reversal appears by modulating the angular frequency of the traveling wave, noise intensity, external driving force and the rod length. By transforming the dynamical equation in traveling-wave potential into that in a tilted potential, the mechanism of current reversal is analyzed. For both cases of Gaussian and Lévy noises, the currents show similar dependence on the parameters. Moreover, the current in the tilted potential shows a typical stochastic resonance effect. The external driving force has also a resonance-like effect on the current in the tilted potential. But the current in the traveling-wave potential exhibits the reverse behaviors of that in the tilted potential. Besides, the currents obviously depend on the stability index of the Lévy noise under certain conditions.