Thermal transport in twisted few-layer graphene

Twisted graphene possesses unique electronic properties and applications, which have been studied extensively. Recently, the phonon properties of twisted graphene have received a great deal of attention. To the best of our knowledge,thermal transports in twisted graphene have been investigated little to date. Here, we study perpendicular and parallel transports in twisted few-layer graphene(T-FLG). It is found that perpendicular and parallel transports are both sensitive to the rotation angle θ between layers. When θ increases from 0° to 60°, perpendicular thermal conductivity κ_(||) first decreases and then increases, and the transition angle is θ = 30°. For the parallel transport, the relation between thermal conductivity κand θ is complicated, because intra-layer thermal transport is more sensitive to the edge of layer than their stacking forms. However, the dependence of interlayer scattering on θ is similar to that of κ⊥. In addition, the effect of layer number on the thermal transport is discussed. Our results may provide references for designing the devices of thermal insulation and thermal management based on graphene.     

旋转双层石墨烯的电子结构

本文将第一性原理和紧束缚方法结合起来, 研究了层间不同旋转角度对双层石墨烯的电子能带结构和态密度的影响. 分析发现, 旋转双层石墨烯具有线性的电子能量色散关系, 但其费米速度随着旋转角度的减小而降低. 进一步研究其电子能带结构发现, 不同旋转角度的双层石墨烯在M点可能会出现大小不同的的带隙, 而这些能隙会增强双层石墨烯的拉曼模强度, 并由拉曼光谱实验所证实. 通过对比双层石墨烯的晶体结构和电子态密度, 发现M点处带隙来自于晶体结构中的“类AB堆垛区”. 关键词： 旋转双层石墨烯 第一性原理 紧束缚 电子结构     

Projective representation of D_6 group in twisted bilayer graphene

Within the framework of continuum model, we study the projective representation of emergent D_6 point group in twisted bilayer graphene. We then construct tight-binding models of the lowest bands without and with external electromagnetic fields, based on the projective representation.     

Strain induced topological transitions in twisted double bilayer graphene

We theoretically study the band structures and the valley Chern numbers of the AB–AB and AB–BA stacked twisted double bilayer graphene under heterostrain effect. In the absence of heterostrain, due to the constrains by the spatial symmetries, the central two flat bands of the AB–AB are topological trivial bands, while in the AB–BA they have a finite Chern number. The heterostrain breaks all the point group symmetries and the constrains are lifted, hence the topological properties of the two arrangements can be tuned by different strain magnitudes ϵ and directions ϕ. The heterostrain has dissimilar impacts on the Chern numbers of the AB–AB and AB–BA, owing to their different band gaps, and these gaps can be modified by a vertical electric field. Our results show that the topological transitions for both arrangements occur in the ϵ range of 0.1%–0.4%, which can be realized in the graphene-based sample.     

Observation of quadratic magnetoresistance in twisted double bilayer graphene

Magnetoresistance ({MR}) provides rich information about Fermi surface, carrier scatterings, and exotic phases for a given electronic system. Here, we report a study of the magnetoresistance for the metallic states in twisted double bilayer graphene (TDBG). We observe quadratic magnetoresistance in both Moiré valence band (VB) and Moiré conduction band (CB). The scaling analysis shows validity of Kohler's rule in the Moiré valence band. On the other hand, the quadratic magnetoresistance appears near the halo structure in the Moiré conduction band, and it violates Kohler's rule, demonstrating the {MR} scaling related to band structure in TDBG. We also propose an alternative scaling near the halo structure. Further analysis implies that the observed quadratic magnetoresistance and alternative scaling in conduction band are related to the halo boundary. Our results may inspire investigation on {MR} in twisted 2D materials and provide new knowledge for {MR} study in condensed matter physics.     

Electronic properties and tunability in graphene/3D-InP mixed-dimensional van der Waals heterostructure

InP solar cell is promising for space application due to its strong space radiation resistance and high power conversion efficient (PCE). Graphene/InP heterostructure solar cell is expected to have a higher PCE because strong near-infrared light can also be absorbed and converted additionally by graphene in this heterostructure. However, a low PCE was reported experimentally for Graphene/InP heterostructures. In this paper, electronic properties of graphene/InP heterostructures are calculated using density functional theory to understand the origin of the low PCE and propose possible improving ways. Our calculation results reveal that graphene contact with InP form a p-type Schottky heterostructure with a low Schottky barrier height (SBH). It is the low SBH that leads to the low PCE of graphene/InP heterostructure solar cells. A new heterostructure, graphene/insulating layer/InP solar cells, is proposed to raise SBH and PCE. Moreover, we also find that the opened bandgap of graphene and SBH in graphene/InP heterostructures can be tuned by exerting an electric field, which is useful for photodetector of graphene/InP heterostructures.     

Acoustic analog of monolayer graphene and edge states

Acoustic analog of monolayer graphene has been designed by using silicone rubber spheres of honeycomb lattices embedded in water. The dispersion of the structure has been studied theoretically using the rigorous multiple-scattering method. The energy spectra with the Dirac point have been verified and zigzag edge states have been found in ribbons of the structure, which are analogous to the electronic ones in graphene nanoribbons. The guided modes along the zigzag edge excited by a point source have been numerically demonstrated. The open cavity and “Z” type edge waveguide with 60° corners have also been realized by using such edge states.     

Theoretical study of broadband near-field optical spectrum of twisted bilayer graphene

We theoretically study the broadband near-field optical spectrum of twisted bilayer graphene (TBG) at various twist angles near the magic angle using two different models. The spectrum at low Fermi energy is characterized by a series of peaks that are almost at the same energies as the peaks in the far-field optical conductivity of TBG. When the Fermi energy is near a van Hove singularity, an additional strong peak appears at finite energy in the near-field spectrum, which has no counterpart in the optical conductivity. Based on a detailed calculation of the plasmon dispersion, we show that these spectroscopic features are associated with interband and intraband plasmons, which can provide critical information about the local band structure and plasmonic excitations in TBG. The near-field peaks evolve systematically with the twist angle, so they can serve as fingerprints for identifying the spatial dependent twist angle in TBG samples. Our findings pave the way for future experimental studies of the novel optical properties of TBG in the nanoscale.     

半氢化石墨烯与单层氮化硼复合体系的电子结构和磁性的调控

采用密度泛函理论第一性原理的PBE-D_2方法,对半氢化石墨烯与单层氮化硼(H-Gra@BN)复合体系的结构稳定性、电子性质和磁性进行了系统的研究.计算了六种可能的堆叠方式,结果表明:H-Gra@BN体系的AB-B构型是最稳定的,为铁磁性半导体,上、下自旋的带隙分别为3.097和1.798 e V;每个物理学原胞具有约1μB的磁矩,该磁矩主要来源于由未氢化的C_2原子的贡献;在z轴方向压应力的作用下,最稳的H-Gra@BN体系的电子性质由磁性半导体转变为半金属,再转变为非磁性金属;预测了一种能方便地通过应力调控电子性质和磁性质的新型材料,有望应用在纳米器件以及智能建筑材料等领域.     

Floquet bands and photon-induced topological edge states of graphene nanoribbons

Floquet theorem is widely used in the light-driven systems. But many 2 D-materials models under the radiation are investigated with the high-frequency approximation, which may not be suitable for the practical experiment. In this work,we employ the non-perturbative Floquet method to strictly investigate the photo-induced topological phase transitions and edge states properties of graphene nanoribbons under the light irradiation of different frequencies(including both low and high frequencies). By analyzing the Floquet energy bands of ribbon and bulk graphene, we find the cause of the phase transitions and its relation with edge states. Besides, we also find the size effect of the graphene nanoribbon on the band gap and edge states in the presence of the light.     

Recent advances of defect-induced spin and valley polarized states in graphene

Electrons in graphene have fourfold spin and valley degeneracies owing to the unique bipartite honeycomb lattice and an extremely weak spin-orbit coupling, which can support a series of broken symmetry states. Atomic-scale defects in graphene are expected to lift these degenerate degrees of freedom at the nanoscale, and hence, lead to rich quantum states, highlighting promising directions for spintronics and valleytronics. In this article, we mainly review the recent scanning tunneling microscopy (STM) advances on the spin and/or valley polarized states induced by an individual atomic-scale defect in graphene, including a single-carbon vacancy, a nitrogen-atom dopant, and a hydrogen-atom chemisorption. Lastly, we give a perspective in this field.     

Precisely controlling the twist angle of epitaxial MoS2/graphene heterostructure by AFM tip manipulation

Two-dimensional (2D) moiré materials have attracted a lot of attention and opened a new research frontier of twistronics due to their novel physical properties. Although great progress has been achieved, the inability to precisely and reproducibly manipulate the twist angle hinders the further development of twistronics. Here, we demonstrated an atomic force microscope (AFM) tip manipulation method to control the interlayer twist angle of epitaxial MoS₂/graphene heterostructure with an ultra-high accuracy better than 0.1°. Furthermore, conductive AFM and spectroscopic characterizations were conducted to show the effects of the twist angle on moiré pattern wavelength, phonons and excitons. Our work provides a technique to precisely control the twist angle of 2D moiré materials, enabling the possibility to establish the phase diagrams of moiré physics with twist angle.     

Effects of van Hove Singularities on Transport of Quantum Dot Systems in Kondo Regime

In the present paper, we study the effect of van Hove singularities of conduction electron on the transport of a single quantum dot system in the Kondo regime. By using both the equation-of-motion and the noncrossing approximation techniques, we show that the corrections caused by these singularities are actually minor. It can be explained by observing that the singularities in the equations, which determine the electronic DOS on the dot, are integrable. Furthermore, we find that, although each line width function is divergent at van Hove singular points, the total divergence is canceled out in the final formula to calculate the current through the system. Therefore, as far as the qualitative properties of the system is concerned, these singularities can be ignored and the wide-band approximation can be safely used in calculation.     

Observation of magnetoresistance in CrI3/graphene van der Waals heterostructures

Two-dimensional ferromagnetic van der Waals (2D vdW) heterostructures have opened new avenues for creating artificial materials with unprecedented electrical and optical functions beyond the reach of isolated 2D atomic layered materials, and for manipulating spin degree of freedom at the limit of few atomic layers, which empower next-generation spintronic and memory devices. However, to date, the electronic properties of 2D ferromagnetic heterostructures still remain elusive. Here, we report an unambiguous magnetoresistance behavior in CrI₃/graphene heterostructures, with a maximum magnetoresistance ratio of 2.8%. The magnetoresistance increases with increasing magnetic field, which leads to decreasing carrier densities through Lorentz force, and decreases with the increase of the bias voltage. This work highlights the feasibilities of applying two-dimensional ferromagnetic vdW heterostructures in spintronic and memory devices.     

Dual-channel tunable near-infrared absorption enhancement with graphene induced by coupled modes of topological interface states

The dual-channel nearly perfect absorption is realized by the coupled modes of topological interface states (TIS) in the near-infrared range. An all-dielectric layered heterostructure composed of photonic crystals (PhC)/graphene/PhC/graphene/PhC on GaAs substrate is proposed to excite the TIS at the interface of adjacent PhC with opposite topological properties. Based on finite element method (FEM) and transfer matrix method (TMM), the dual-channel absorption can be modulated by the periodic number of middle PhC, Fermi level of graphene, and angle of incident light (TE and TM polarizations). Especially, by fine-tuning the Fermi level of graphene around 0.4 eV, the absorption of both channels can be switched rapidly and synchronously. This design is hopefully integrated into silicon-based chips to control light.     

Ultrafast interlayer photocarrier transfer in graphene–MoSe_2 van der Waals heterostructure

We report the fabrication and photocarrier dynamics in graphene–MoSe_2 heterostructures. The samples were fabricated by mechanical exfoliation and manual stacking techniques. Ultrafast laser measurements were performed on the heterostructure and MoSe_2 monolayer samples. By comparing the results, we conclude that photocarriers injected in MoSe_2 of the heterostructure transfer to graphene on an ultrafast time scale. The carriers in graphene alter the optical absorption coefficient of MoSe_2. These results illustrate the potential applications of this material in optoelectronic devices.     

Bound states of Dirac fermions in monolayer gapped graphene in the presence of local perturbations

In graphene,conductance electrons behave as massless relativistic particles and obey an analogue of the Dirac equation in two dimensions with a chiral nature.For this reason,the bounding of electrons in graphene in the form of geometries of quantum dots is impossible.In gapless graphene,due to its unique electronic band structure,there is a minimal conductivity at Dirac points,that is,in the limit of zero doping.This creates a problem for using such a highly motivated new material in electronic devices.One of the ways to overcome this problem is the creation of a band gap in the graphene band structure,which is made by inversion symmetry breaking(symmetry of sublattices).We investigate the confined states of the massless Dirac fermions in an impured graphene by the short-range perturbations for "local chemical potential" and "local gap".The calculated energy spectrum exhibits quite different features with and without the perturbations.A characteristic equation for bound states(BSs) has been obtained.It is surprisingly found that the relation between the radial functions of sublattices wave functions,i.e.,f_m~+(r),g_m~+(r),and f_m~-(r),g_m~-(r),can be established by SO(2) group.     

Frequency dependence of the magnetoelectric effect in a magnetostrictive-piezoelectric heterostructure

The frequency dependence of the magnetoelectric effect in a magnetostrictive-piezoelectric heterostructure is theoretically studied by solving combined magnetic, elastic, and electric equations with boundary conditions. Both the mechanical coupling coefficient and the losses of the magnetostrictive and piezoelectric phases are taken into account. The numerical result indicates that the magnetoelectric coefficient and the resonance frequency are determined by the mechanical coupling coefficient, losses, and geometric parameters. Moreover, at the electromechanical resonance frequency, the module of the magnetoelectric coefficient is mostly contributed by the imaginary part. The relationship between the real and the imaginary parts of the magnetoelectric coefficient fit well to the Cole-Cole circle. The magnetostrictive-piezoelectric heterostructure has a great potential application as miniature and no-secondary coil solid-state transformers.     

Effects of van Hove Singularities on Transport of Quantum Dot Systems in Kondo Regime

In the present paper, we study the effect of van Hove singularities of conduction electron on the transport of a single quantum dot system in the Kondo regime. By using both the equation-of-motion and the noncrossing approximation techniques, we show that the corrections caused by these singularities are actually minor. It can be explained by observing that the singularities in the equations, which determine the electronic DOS on the dot, are integrable. Furthermore, we find that, although each line width function is divergent at van Hove singular points, the total divergence is canceled out in the final formula to calculate the current through the system. Therefore, as far as the qualitative properties of the system is concerned, these singularities can be ignored and the wide-band approximation can be safely used in calculation.     

Electronic properties and interfacial coupling in Pb islands on single-crystalline graphene

Introducing metal thin films on two-dimensional (2D) material may present a system to possess exotic properties due to reduced dimensionality and interfacial effects. We deposit Pb islands on single-crystalline graphene on a Ge(110) substrate and studied the nano- and atomic-scale structures and low-energy electronic excitations with scanning tunneling microscopy/spectroscopy (STM/STS). Robust quantum well states (QWSs) are observed in Pb(111) islands and their oscillation with film thickness reveals the isolation of free electrons in Pb from the graphene substrate. The spectroscopic characteristics of QWSs are consistent with the band structure of a free-standing Pb(111) film. The weak interface coupling is further evidenced by the absence of superconductivity in graphene in close proximity to the superconducting Pb islands. Accordingly, the Pb(111) islands on graphene/Ge(110) are free-standing in nature, showing very weak electronic coupling to the substrate.