Thermally Driven Pure Spin and Valley Currents via the Anomalous Nernst Effect in Monolayer Group-VI Dichalcogenides.

The spin and valley-dependent anomalous Nernst effects are analyzed for monolayer MoS_{2} and other group-VI dichalcogenides. We find that pure spin and valley currents can be generated perpendicular to the applied thermal gradient in the plane of these two-dimensional materials. This effect provides a versatile platform for applications of spin caloritronics. A spin current purity factor is introduced to quantify this effect. When time reversal symmetry is violated, e.g., two-dimensional materials on an insulating magnetic substrate, a dip-peak feature appears for the total Nernst coefficient. For the dip state it is found that carriers with only one spin and from one valley are driven by the temperature gradient.

Intrinsic second-order magnon thermal Hall effect.

In this paper, we study the intrinsic contribution of nonlinear magnon thermal Hall Effect. We derive the intrinsic second-order thermal Hall conductivity of magnon by the thermal scalar potential method and the thermal vector potential method. We find that the intrinsic second-order magnon thermal Hall conductivity is related to the thermal Berry-connection polarizability. We apply our theory to the monolayer ferromagnetic Hexagonal lattice, and we find that the second-order magnon thermal Hall conductivity can be controlled by changing Dzyaloshinskii-Moriya strength and applying strain.

Symmetry dictionary on charge and spin nonlinear responses for all magnetic point groups with nontrivial topological nature.

Recently, charge or spin nonlinear transport with nontrivial topological properties in crystal materials has attracted much attention. In this paper, we perform a comprehensive symmetry analysis for all 122 magnetic point groups (MPGs) and provide a useful dictionary for charge and spin nonlinear transport from the Berry curvature dipole, Berry connection polarizability and Drude term with nontrivial topological nature. The results are obtained by conducting a full symmetry investigation of the matrix representations of six nonlinear response tensors. We further identify every MPG that can accommodate two or three of the nonlinear tensors. The present work gives a solid theoretical basis for an overall understanding of the second-order nonlinear responses in realistic materials.

Unexpected spontaneous symmetry breaking and diverse ferroicity in two-dimensional mono-metal phosphorus chalcogenides.

Mono-metal phosphorus trichalcogenides (MPX3) have attracted intensive interest due to their intriguing magnetic properties and potential applications. Generally, single-layer two-dimensional (2D) MPX3 are believed to be centrosymmetric. However, we discovered that unexpected spontaneous symmetry breaking may occur in some 2D MPX3, i.e., vertical P-P dimers move out of the plane and become tilted, leading to the structural stability being enhanced, the inversion symmetry being simultaneously broken, and ferroelectricity or ferroelasticity emerging. By systematically investigating the family (176) of 2D MPX3, we found that 34 members undergo such symmetry breaking during geometric optimization, in which ten are identified to be dynamically stable. We show that the mismatch between the triangular sublattice of P-P dimers and the hexagonal sublattice of M atoms and the variable accommodation of P lone-pair electrons in different valence states of M atoms play dominant roles in the inversion symmetry breaking and the emergence of ferroicity. We obtained a ferroic atlas of the whole 2D MPX3 family, which also includes many stable antiferromagnetic and non-ferroic members that have never been reported. Our work not only presents ferroelectricity in the 2D MPX3 family but also reveals how diverse ferroicity emerges with various spontaneous symmetry breakings, which will be helpful for further exploration of 2D ferroic materials.

High-efficient ab initio Bayesian active learning method and applications in prediction of two-dimensional functional materials.

Beyond the conventional trial-and-error method, machine learning offers a great opportunity to accelerate the discovery of functional materials, but still often suffers from difficulties such as limited materials data and the unbalanced distribution of target properties. Here, we propose the ab initio Bayesian active learning method that combines active learning and high-throughput ab initio calculations to accelerate the prediction of desired functional materials with ultrahigh efficiency and accuracy. We apply it as an instance to a large family (3119) of two-dimensional hexagonal binary compounds with unbalanced materials properties, and accurately screen out the materials with maximal electric polarization and proper photovoltaic band gaps, respectively, whereas the computational costs are significantly reduced by only calculating a few tenths of the possible candidates in comparison with a random search. This approach shows the enormous advantages for the cases with unbalanced distribution of target properties. It can be readily applied to seek a broad range of advanced materials.

Identification of spin effects in the anomalous Righi-Leduc effect in ferromagnetic metals.

The emerging of spin caloritronics leads to a series of new spin-thermal related effects, such as spin Seebeck effect (SSE), spin Nernst effect (SNE) and their corresponding inverse effects. Anomalous Righi-Leduc effect (ARLE) describes that a transverse temperature gradient can be induced by a longitudinal heat flow in ferromagnets. The driving force and the response of the ARLE are all involved with heat. It is curious if spin effects mediate the heat transport and provide extra influence. In this work, we investigate the ARLE and the interplay between the heat current, charge current, and spin current via linear response theory. We identified that spin effects do have clear roles in heat transport, which can be confirmed by phase shifts of voltage output varying with the direction of magnetization. Our formulas fit the experimental data very well. Moreover, we discuss more configuration of magnetization which is expected to be tested in the future. It should be emphasized that the present formalism including spin effects is out of the theory based on magnon transport, which may be conspicuous in the devices within the spin diffusion length.

Compositional Engineering Study of Lead-Free Hybrid Perovskites for Solar Cell Applications.

Hybrid organic-inorganic perovskite solar cells (HOIPs), especially CH3NH3PbI3 (MAPbI3), have received tremendous attention due to their excellent power conversion efficiency (25.2%). However, two fundamental hurdles, long-term stability and lead (Pb) toxicity, prevent HOIPs from practical applications in the solar industry. To overcome these issues, compositional engineering has been used to modify cations at A- and B-sites and anions at the X-site in the general form ABX3. In this work, we used the density functional theory (DFT) to incorporate Rb, Cs, and FA at the A-site to minimize the volatile nature of MA, while the highly stable Ca2+ and Sr2+ were mixed with the less stable Ge2+ and Sn2+ at the B-site to obtain a Pb-free perovskite. To further enhance the stability, we mixed the X-site anions (I/Br). Through this approach, we introduced 20 new perovskite species to the lead-free perovskite family and 7 to the lead-containing perovskite family. The molecular dynamic (MD) simulations, enthalpy formation, and tolerance and octahedral factor study confirm that all of the perovskite alloys we introduced here are as stable as pristine MAPbI3. All Pb-free perovskites have suitable and direct band gaps (1.42-1.77 eV) at the Γ-point, which are highly desirable for solar cell applications. Most of our Pb-free perovskites have smaller effective masses and exciton binding energies. Finally, we show that the introduced perovskites have high absorption coefficients (105 cm-1) and strong absorption efficiencies (above 90%) in a wide spectral range (300-1200 nm), reinforcing their significant potential applications. This study provides a new way of searching for stable lead-free perovskites for sustainable and green energy applications.

Synthesis of Co-Doped MoS2 Monolayers with Enhanced Valley Splitting.

Internal magnetic moments induced by magnetic dopants in MoS2 monolayers are shown to serve as a new means to engineer valley Zeeman splitting (VZS). Specifically, successful synthesis of monolayer MoS2 doped with the magnetic element Co is reported, and the magnitude of the valley splitting is engineered by manipulating the dopant concentration. Valley splittings of 3.9, 5.2, and 6.15 meV at 7 T in Co-doped MoS2 with Co concentrations of 0.8%, 1.7%, and 2.5%, respectively, are achieved as revealed by polarization-resolved photoluminescence (PL) spectroscopy. Atomic-resolution electron microscopy studies clearly identify the magnetic sites of Co substitution in the MoS2 lattice, forming two distinct types of configurations, namely isolated single dopants and tridopant clusters. Density functional theory (DFT) and model calculations reveal that the observed enhanced VZS arises from an internal magnetic field induced by the tridopant clusters, which couples to the spin, atomic orbital, and valley magnetic moment of carriers from the conduction and valence bands. The present study demonstrates a new method to control the valley pseudospin via magnetic dopants in layered semiconducting materials, paving the way toward magneto-optical and spintronic devices.

Electromagnetic pulse-driven spin-dependent currents in semiconductor quantum rings.

We investigate the non-equilibrium charge and spin-dependent currents in a quantum ring with a Rashba spin-orbit interaction (SOI) driven by two asymmetric picosecond electromagnetic pulses. The equilibrium persistent charge and persistent spin-dependent currents are investigated as well. It is shown that the dynamical charge and the dynamical spin-dependent currents vary smoothly with a static external magnetic flux and the SOI provides a SU(2) effective flux that changes the phases of the dynamic charge and the dynamic spin-dependent currents. The period of the oscillation of the total charge current with the delay time between the pulses is larger in a quantum ring with a larger radius. The parameters of the pulse fields control to a certain extent the total charge and the total spin-dependent currents. The calculations are applicable to nanometre rings fabricated in heterojunctions of III-V and II-VI semiconductors containing several hundreds of electrons.

Localized magnetic states in biased bilayer and trilayer graphene.

We study the localized magnetic states of an impurity in biased bilayer and trilayer graphene. It is found that the magnetic boundary for bilayer and trilayer graphene shows mixed features of Dirac and conventional fermions. For zero gate bias, as the impurity energy approaches the Dirac point, the impurity magnetization region diminishes for bilayer and trilayer graphene. When a gate bias is applied, the dependence of impurity magnetic states on the impurity energy exhibits a different behavior for bilayer and trilayer graphene due to the opening of a gap between the valence and the conduction band in the bilayer graphene with an applied gate bias. The magnetic moment and the corresponding magnetic transition of the impurity in bilayer graphene are also investigated.

A pseudopotential method for investigating the surface roughness effect in ultrathin body transistors.

An atomistic method based on the diffraction pseudopotential model is established, for investigating the surface roughness (SR) effect in ultrathin body double-gate metal-oxide-semiconductor field effect transistors. The scattering of electrons due to atoms and vacancies responsible for roughness results from a three-dimensional effective field, and its planar components provide essentially roughness scattering, while a vertical effective field is the source of scattering in the method developed in which roughness is treated as a semiclassical barrier fluctuation. The present model involves a stronger effect on mobility than the previously developed one and results in an excellent fit, as regards mobility, to the reported experimental data. The extracted SR parameter also matches the observed value.

Friction and relative energy dissipation in sheared granular materials.

The oscillating cylinder of a low-frequency inverted torsion pendulum is immersed into layers of noncohesive granular materials, including fine sand and glass beads. The relative energy dissipation and relative modulus of the granular system versus the amplitude and immersed depth of the oscillating cylinder are measured. A rheological model based on a mesoscopic picture is presented. The experimental results and rheological model indicate that small slides in the inhomogeneous force chains are responsible for the energy dissipation of the system, and the friction of the grains plays two different roles in the mechanical response of sheared granular material: damping the energy and enhancing the elasticity.

Achieving High-Performance Ternary Organic Solar Cells through Tuning Acceptor Alloy.

Acceptor alloys based on n-type small molecular and fullerene derivatives are used to fabricate the ternary solar cell. The highest performance of optimized ternary device is 10.4%, which is the highest efficiency for one donor/two acceptors-based ternary systems. Three important parameters, JSC , VOC , and FF, of the optimized ternary device are all higher than the binary reference devices.

Highly efficient light management for perovskite solar cells.

Organic-inorganic halide perovskite solar cells have enormous potential to impact the existing photovoltaic industry. As realizing a higher conversion efficiency of the solar cell is still the most crucial task, a great number of schemes were proposed to minimize the carrier loss by optimizing the electrical properties of the perovskite solar cells. Here, we focus on another significant aspect that is to minimize the light loss by optimizing the light management to gain a high efficiency for perovskite solar cells. In our scheme, the slotted and inverted prism structured SiO2 layers are adopted to trap more light into the solar cells, and a better transparent conducting oxide layer is employed to reduce the parasitic absorption. For such an implementation, the efficiency and the serviceable angle of the perovskite solar cell can be promoted impressively. This proposal would shed new light on developing the high-performance perovskite solar cells.

Laser-assisted spin-polarized transport in graphene tunnel junctions.

The Keldysh nonequilibrium Green's function method is utilized to theoretically study spin-polarized transport through a graphene spin valve irradiated by a monochromatic laser field. It is found that the bias dependence of the differential conductance exhibits successive peaks corresponding to the resonant tunneling through the photon-assisted sidebands. The multi-photon processes originate from the combined effects of the radiation field and the graphene tunneling properties, and are shown to be substantially suppressed in a graphene spin valve which results in a decrease of the differential conductance for a high bias voltage. We also discuss the appearance of a dynamical gap around zero bias due to the radiation field. The gap width can be tuned by changing the radiation electric field strength and the frequency. This leads to a shift of the resonant peaks in the differential conductance. We also demonstrate numerically the dependences of the radiation and spin valve effects on the parameters of the external fields and those of the electrodes. We find that the combined effects of the radiation field, the graphene and the spin valve properties bring about an oscillatory behavior in the tunnel magnetoresistance, and this oscillatory amplitude can be changed by scanning the radiation field strength and/or the frequency.

Observation of an anomalous discontinuous liquid-structure change with temperature.

The nature of liquid structures with their changing behaviors remains an unsolved fundamental problem in many fields of science and technology. It has been widely accepted that liquid structures change gradually with temperature and/or pressure. With x-ray diffraction in the melt In-Sn80, however, we have confirmed that a temperature-dependent discontinuous structural change could occur in some binary liquids, which does not fall into any other up-to-date recognized liquid-liquid changes. This finding, together with the recently recognized pressure-induced liquid change, suggests that the conventional view on liquids should be revised.