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In this research, we investigate second-order sideband generation (SSG) and slow-fast light using a hybrid system comprised of two coupled opto- and magnomechanical microspheres, namely a YIG sphere and a silica sphere. The YIG sphere hosts a magnon mode and a vibration mode induced by magnetostriction, whereas the silica sphere has an optical whispering gallery mode and a mechanical mode coupled via optomechanical interaction. The mechanical modes of both spheres are close in frequency and are coherently coupled by the straightway physical contact between the two microspheres. We use a perturbation approach to solve the Heisenberg-Langevin equations, offering an analytical framework for transmission rate and SSG. Using experimentally feasible settings, we demonstrate that the transmission rate and SSG are strongly dependent on the magnomechanical, optomechanical, and mechanics mechanics coupling strengths (MMCS) between the two microspheres. The numerical results show that increasing the MMCS can enhance both the transmission rate and SSG efficiency, resulting in gain within our system. Our findings, in particular, reveal that the efficiency of the SSG can be effectively controlled by cavity detuning, decay rate, and pump power. Notably, our findings suggest that modifying the system parameters can alter the group delay, thereby regulating the transition between fast and slow light propagation, and vice versa. Our protocol provides guidelines for manipulating nonlinear optical properties and controlling light propagation, with applications including optical switching, information storage, and precise measurement of weak signals.

We explore nonclassical effects in the phase space of a four-headed kitten state (a superposition of two Schr\"odinger kitten states) induced by photon addition and subtraction operations applied in different sequences. We investigate two scenarios: in the first, photon addition is applied to the state, followed by photon subtraction, while in the second, the order of operations is reversed. We demonstrate that applying multiphoton operations to the state results in notable nearly isotropic sub-Planck structures, with the characteristics of these structures being influenced by the photon addition and subtraction. We observe that adding photons increases the average photon number, while photon subtraction reduces it in the first case but has no effect in the second. Increasing the number of added photons compresses the sub-Planck structures in both cases. Photon subtraction, however, has the opposite effect on the sub-Planck structures in the first case and no effect in the second, although it may improve their isotropy at optimal settings. The presence of the sub-Planck structures in our states leads to improved sensitivity to displacements, exceeding the standard quantum limit, as verified across all the depicted scenarios., Comment: 15 Pages, and 11 captioned Figures (Regular article)

Machine learning has been used to identify phase transitions in a variety of physical systems. However, there is still a lack of relevant research on non-Bloch energy braiding in non-Hermitian systems. In this work, we study non-Bloch energy braiding in one-dimensional non-Hermitian systems using unsupervised and supervised methods. In unsupervised learning, we use diffusion maps to successfully identify non-Bloch energy braiding without any prior knowledge and combine it with k-means to cluster different topological elements into clusters, such as Unlink and Hopf link. In supervised learning, we train a Convolutional Neural Network (CNN) based on Bloch energy data to predict not only Bloch energy braiding but also non-Bloch energy braiding with an accuracy approaching 100%. By analysing the CNN, we can ascertain that the network has successfully acquired the ability to recognise the braiding topology of the energy bands. The present study demonstrates the considerable potential of machine learning in the identification of non-Hermitian topological phases and energy braiding.

Shrinking the size of a bulk metal into nanoscale leads to the discreteness of electronic energy levels, the so-called Kubo gap. Renormalization of the electronic properties with a tunable and size-dependent Kubo gap renders fascinating photon emission and electron tunneling. In contrast with usual three-dimensional (3D) metal clusters, here we demonstrate that Kubo gap can be achieved with a two-dimensional (2D) metallic transition metal dichalcogenide (i.e., 1T'-phase MoTe2) nanocluster embedded in a semiconducting polymorph (i.e., 1H-phase MoTe2). Such a 1T'-1H MoTe2 nanodomain resembles a 3D metallic droplet squeezed in a 2D space which shows a strong polarization catastrophe while simultaneously maintains its bond integrity which is absent in traditional delta-gapped 3D clusters. The weak screening of the host 2D MoTe2 leads to photon emission of such pseudo-metallic systems and a ballistic injection of carriers in the 1T'-1H-1T' homojunctions which may find applications in sensors and 2D reconfigurable devices.

The physics of flat band is novel and rich but difficult to access. In this regard, recently twisting of bilayer van der Waals (vdW)-bounded two-dimensional (2D) materials has attracted much attention, because the reduction of Brillouin zone will eventually lead to a diminishing kinetic energy. Alternatively, one may start with a 2D Kagome lattice, which already possesses flat bands at the Fermi level, but unfortunately these bands connect quadratically to other (dispersive) bands, leading to undesirable effects. Here, we propose, by first-principles calculation and tight-binding modeling, that the same bilayer twisting approach can be used to isolate the Kagome flat bands. As the starting kinetic energy is already vanishingly small, the interlayer vdW potential is always sufficiently large irrespective of the twisting angle. As such the electronic states in the (connected) flat bands become unstable against a spontaneous Wigner crystallization, which is expected to have interesting interplays with other flat-band phenomena such as novel superconductivity and anomalous quantum Hall effect.

Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in current physical research community. By means of first-principles and tight-binding model calculations, the electronic properties of twisted bilayer biphenylene carbon are systematically investigated in this paper. The results indicate that the effect of twist will not only leads to a phase transition from semiconductor to metal, but also an adjustable band gap in BPC (0 meV to 120 meV depending on the twist angle). Moreover, unlike the twisted bilayer graphene (TBG), the flat bands in twisted BPC are no longer restricted by "magic angles", i.e., abnormal flat bands could be appeared as well at several specific large angles in addition to the small angles. The charge density of these flat bands possesses different local modes, indicating them might be derived from different stacked modes and host different properties. The exotic physical properties presented in this work foreshow twisted BPC a promising material for the application of terahertz and infrared photodetectors and the exploration of strong correlation.

The phase transition between type-I and type-II Dirac semimetals will reveal a series of significant physical properties because of their completely distinct electronic, optical and magnetic properties. However, no mechanism and materials have been proposed to realize the transition to date. Here, we propose that the transition can be realized in two-dimensional (2D) materials consisting of zigzag chains, by tuning external strains. The origination of the transition is that some orbital interactions in zigzag chains vary drastically with structural deformation, which changes dispersions of the corresponding bands. Two 2D nanosheets, monolayer PN and AsN, are searched out to confirm the mechanism by using first-principles calculations. They are intrinsic type-I or type-II Dirac materials, and transit to another type of Dirac materials by external strains. In addition, a possible routine is proposed to synthesize the new 2D structures.

Flat-band physics has attracted much attention in recently years because of its interesting properties and important applications. Some typical lattices have been proposed to generate flat bands, such as Kagome and Lieb lattices. The flat bands in these lattices contact with other bands rather than isolated. However, an ideal flat band should be isolated, because isolation is a prerequisite for a number of important applications. Here, we propose a new lattice that can produce isolated flat bands. The lattice is named as interlocking-circles lattice because its pattern seems like interlocking circles. Moreover, the new lattice is realized in graphene by hydrogenation. In the hydrogenated graphene, there are two nontrivial isolated flat bands appearing around the Fermi level. Upon hole or electron doping, the flat bands split into spin-polarized bands and then result in a ferromagnetic graphene. Our work not only proposes a new type of lattice but also opens a way to find systems with isolated flat bands.

Carbon has numerous one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) allotropic structures. The study of carbon materials has been a major focus of material science and condensed matter physics. Previous studies have identified different classes of topological semimetallic carbon allotropes with different topological phases. In this review, we first give a brief summary of the development of carbon allotropes from 1D to 3D. Next, we discuss topological properties of carbon materials and their physical origin. Then, we consider possible expansion of the topological study of carbon materials to other light-element materials such as boron. Finally, we present future prospects in pursue of topological physics within carbon allotropes.

Triple points and nexus points are two interesting topological phases, which have been reported in some three-dimensional (3D) materials. Here, we propose that triple points, nexus points and related phases, such as topological tangle nodal lines, can be obtained by alternatively stacking two types of monolayers. Two conditions for the stacking monolayers are required: the first condition is that they have a three-fold (C3) rotation symmetry and three mirror planes along the C3 axis; the second condition is that one of the monolayers should be insulating while the other one should be metallic (or semiconducting) and has a double degenerate band and a nondegenerate band at {\Gamma}point around the Fermi level. Hexagonal boron nitride (HBN) and {\alpha}/{\alpha}^'-boron sheets ({\alpha}/{\alpha}^'-BS) are suggested as candidate materials. Even if HBN is a wide-gap insulator, the interactions between layers lead to crossings of the nondegenerate and double degenerate bands along the direction normal to the nanosheets, and thus form triple/nexus points or related phases. A tight-binding model is adopted to explain the phase transition between triple points, nexus points and other related phases.

The interesting properties of Kagome bands, consisting of Dirac bands and a flat band, have attracted extensive attention. However, the materials with only one Kagome band around the Fermi level cannot possess physical properties of Dirac fermions and strong correlated fermions simultaneously. Here, we propose a new type of band structure --- double Kagome bands, which can realize coexistence of the two kinds of fermions. Moreover, the new band structure is found to exist in a new two-dimensional material, phosphorus carbide P2C3. The carbide material shows good stability and unusual electronic properties. Strong magnetism appears in the structure by hole doping of the flat band, which results in spin splitting of the Dirac bands. The edge states induced by Dirac and flat bands coexist on the Fermi level, indicating outstanding transport characteristics. In addition, a possible route to experimentally grow P2C3 on some suitable substrates such as the Ag (111) surface is also discussed.

Exotic links and chains attract interests across various disciplines including mathematics, biology, chemistry and physics. Here, we propose that topological Hopf-chain networks, consisting of one-, two- and three-dimensional (3D) Hopf chains, can be found in the momentum space. These networks can be evolved from a 3D triple-points phase by varying symmetries of a four-band model. Moreover, we identify that the Hopf-chain networks exist in a family of crystals Sc3XC (X = Al, Ga, In, Tl). The crystals are 3D triple-points metals, and transit to topological metals with Hopf-chain networks under strains. These novel Hopf networks exhibit unique Landau levels and magneto-transport properties., Comment: Phys. Rev. B (accepted) (2019)

Coexistence of topological elements in a topological metal/semimetal (TM) has gradually attracted attentions. However, the non-topological factors always mess up the Fermi surface and cover interesting topological properties. Here, we find that Ba3Si4 is a "clean" TM in which coexists nodal-chain network, intersecting nodal rings (INRs) and triple points, in the absence of spin-orbit coupling (SOC). Moreover, the nodal rings in the topological phase exhibit diverse types: from type-I, type-II to type-III rings according to band dispersions. All the topological elements are generated by crossings of three energy bands, and thus they are correlated rather than mutual independence. When some structural symmetries are eliminated by an external strain, the topological phase evolves into another phase including Hopf link, one-dimensional nodal chain and new INRs.

Topological metal/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron structures have not been found. Herein, by means of systematic first principles computations, we discovered that a rather stable 3D boron allotrope, namely 3D-alpha' boron, is a nodal-chain semimetal. In the momentum space, six nodal lines and rings contact each other and form a novel spindle nodal chain. This 3D-alpha' boron can be formed by stacking 2D wiggle alpha' boron sheets, which are also nodal-ring semimetals. In addition, our chemical bond analysis revealed that the topological properties of the 3D and 2D boron structures are related to the pi bonds between boron atoms, however, the bonding characteristics are different from those in the 2D and 3D carbon structures.

Interaction in a flat band is magnified due to the divergence in the density of states, which gives rise to a variety of many-body phenomena such as ferromagnetism and Wigner crystallization. Until now, however, most studies of the flat band physics are based on model systems, making their experimental realization a distant future. Here, we propose a class of systems made of real atoms, namely, carbon atoms with realistic physical interactions (dubbed here as Kagome graphene/graphyne). Density functional theory calculations reveal that these Kagome lattices offer a controllable way to realize robust flat bands sufficiently close to the Fermi level. Upon hole doping, they split into spin-polarized bands at different energies to result in a flat-band ferromagnetism. At a half filling, this splitting reaches its highest level of 768 meV. At smaller fillings, e.g., when {\nu}=1/6, on the other hand, a Wigner crystal spontaneously forms, where the electrons form closed loops localized on the grid points of a regular triangular lattice. It breaks the translational symmetry of the original Kagome lattice. We further show that the Kagome lattices exhibit good mechanical stabilities, based on which a possible route for experimental realization of the Kagome graphene is also proposed.

Nexus metals represent a new type of topological material in which nodal lines merge at nexus points. Here, we propose novel networks in nexus systems through intertwining between nexus fermions and additional nodal lines. These nexus networks can be realized in several recently synthesized carbon honeycomb materials. In these carbon honeycombs, we demonstrate a phase transition between a nexus network and a system with triply-degenerate points and additional nodal lines. The Landau level spectra show unusual magnetic transport properties in the nexus networks. Our results pave the way toward realizations of new topological materials with novel transport properties beyond standard Weyl/Dirac semimetals.

The unique properties of topological semimetals have strongly driven efforts to seek for new topological phases and related materials. Here, we identify a critical condition for the existence of linked nodal rings (LNRs) in symmorphic crystals, and propose that three types of LNRs, named as alpha-, beta- and gamma-type, can be obtained by stacking semiconducting layers. Several honeycomb structures are suggested to be topological LNR semimetals, including layered and "hidden" layered structures. Transitions between the three types of LNRs can be driven by external strains. Interesting surface states other than drumhead states are found in these topological materials.

Topological nodal rings can be classified into three types according to the slopes in their energy dispersion. The first two are made of type-I and II nodal points, respectively, while the third is made of both. In carbon networks, all three types can exist. Under strain, phase transitions from a topological metal to a semiconductor, take place, and at the transition points, these nodal rings shrink into type-I, II, and III semi-Dirac points. These topological features exhibit diverse electron-hole pocket patterns and Landau levels, which give rise to exotic transport properties.

Carbon, the basic building block of our universe, enjoys a vast number of allotropic structures. Owing to its bonding characteristic, most carbon allotropes possess the motif of hexagonal rings. Here, with first-principles calculations, we discover a new metastable three-dimensional carbon allotrope entirely composed of pentagon rings. The unique structure of this "Pentagon Carbon" leads to extraordinary electronic properties, making it a cornucopia of emergent topological fermions. Under lattice strain, Pentagon Carbon exhibits topological phase transitions, generating a series of novel quasiparticles, from isospin-1 triplet fermions, to triply-degenerate fermions, and further to concatenated Weyl-loop fermions. Its Landau level spectrum also exhibits distinct features, including a huge number of almost degenerate chiral Landau bands, implying pronounced magneto-transport signals. Our work not only discovers a remarkable carbon allotrope with highly rare structural motifs, it also reveals a fascinating hierarchical particle genesis with novel topological fermions beyond the Dirac and Weyl paradigm.

Recently, type-II Dirac fermions characterized by strongly titled Dirac cones have been proposed. The new fermions exhibit unique physical properties different from the type-I Dirac fermions in graphene, and thus attract tremendous attentions. Up to date, all type-II fermions are only found in the heavy compounds with strong spin obit coupling. Here, we propose that both type-I and type-II Dirac fermions can exist in the graphene embedding nitrogen-molecule line defects (NMLDs). While the types of Dirac fermions are determined by the size W of graphene nanoribbons between the line defects. By comparing the two types of Dirac fermions, their different physical properties and originations are revealed directly. Remarkably, the type-I Dirac points induce one Fermi arc corresponding to edge states along the armchair direction, while the type-II Dirac points induce two Fermi arcs corresponding to two sets of edge states along the zigzag direction. These results not only expand our views on the Dirac fermions in two-dimensional structures, but also extend their applications in electronics.

The enchanting Dirac fermions in graphene stimulated us to seek for other two-dimensional (2D) Dirac materials, and boron monolayers may be a good candidate. So far, a number of monolayer boron sheets have been theoretically predicted, and three have been experimentally prepared. However, none of them possesses Dirac electrons. Herein, by means of density functional theory (DFT) computations, we identified a new boron monolayer, namely hr-sB, with two types of Dirac fermions coexisting in the sheet: one type is related to Dirac nodal lines traversing Brillouin zone (BZ) with velocities approaching 106 m/s, the other is related to tilted semi-Dirac cones with strong anisotropy. This newly predicted boron monolayer consists of hexagon and rhombus stripes. With an exceptional stability comparable to the experimentally achieved boron sheets, it is rather optimistic to grow hr-sB on some suitable substrates such as the Ag (111) surface. The unique electronic properties induced by special bond characteristics also imply that this boron monolayer may be a good superconductor.

Semi-Dirac semimetal is a material exhibiting linear band dispersion in one direction and quadratic band dispersion in the orthogonal direction and, therefore, hosts massless and massive fermions at the same point in the momentum space. While a number of interesting physical properties have been predicted in semi-Dirac semimetals, it has been rare to realize such materials in condensed matters. Based on the fact that some honeycomb materials are easily oxidized or chemically absorb other atoms, here, we theoretically propose an approach of modifying their band structures by covalent addition of group-VI elements and strain engineering. We predict a silicene oxide with chemical formula of Si2O to be a candidate of semi-Dirac semimetal. Our approach is backed by the analysis and understanding of the effect of p-orbital frustration on the band structure of the graphene-like materials.

The search for thermoelectrics with higher figures of merit (ZT) will never stop due to the demand of heat harvesting. Single layer transition metal dichalcogenides (TMD), namely MX2 (where M is a transition metal and X is a chalcogen) that have electronic band gaps are among the new materials that have been the focus of such research. Here, we investigate the thermoelectric transport properties of hybrid armchair-edged TMDs nanoribbons, by using the nonequilibrium Green's function technique combined with the first principles and molecular dynamics methods. We find a ZT as high as 7.4 in hybrid MoS2/MoSe2 nanoribbons at 800K, creating a new record for ZT. Moreover, the hybrid interfaces by substituting X atoms are more efficient than those by substituting M atoms to tune the ZT. The origin of such a high ZT of hybrid nanoribbons is the high density of the grain boundaries: the hybrid interfaces decrease thermal conductance drastically without a large penalty to electronic conductance.

The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition metal dichalcogenides (TMDs) MX2 (M = Cr, Mo, W; X = O, S, Se, Te) are investigated systematically, by solving Boltzmann transport equation based on first-principle calculations. After accurate considering the size effect and boundary scattering, we find that our calculations can fit the former experimental results well. Moreover, diverse transport properties in TMDs are revealed, and an abnormal dependence of thermal conductivity on atomic mass is observed. In most MX2 structures, the thermal conductivities decrease with the increase of mass of atom M or X. However, the thermal conductivities of sulfides MS2 and selenides MSe2 increase as M changes from Cr to Mo to W, which is contradictory to our traditional understanding. A detailed calculation indicates that the abnormal trend is originated from the rapid increase of phonon relaxation time. Our studies provide important data and effective mechanism for thermal transport in TMDs., Comment: In International Journal of Heat and Mass Transfer 2016

Inspired by the successful synthesis of several allotropes, boron sheets have been one of the hottest spot areas of focus in various fields. Here, we study phonon transport in three types of boron nanoribbons with zigzag and armchair edges by using a non-equilibrium Green's function combined with first principles methods. Diverse transport properties are found in the nanoribbons. At the room temperature, their highest thermal conductance can be comparable with that of graphene, while the lowest thermal conductance is less than half of graphene's. The three boron sheets exhibit different anisotropic transport characteristics. Two of these sheets have stronger phonon transport abilities along the zigzag edges than the armchair edges, while in the case of the third, the results are reversed. With the analysis of phonon dispersion, bonding charge density, and simplified models of atomic chains, the mechanisms of the diverse phonon properties are discussed. Because all boron allotropes consists of hexagonal and triangular rings, many hybrid patterns can be constructed naturally without doping, adsorption, and defects. Our results are useful in materials and devices design using boron sheets for thermal management.

A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic and phonon properties are calculated by using first principles methods. All networks are porous metal with two types of electron transport channels along the honeycomb axis and they are isolated from each other: one type of channels is originated from the orbital interactions of the carbon zigzag chains and is topologically protected, while the other type of channels is from the straight lines of the carbon atoms that link the zigzag chains and is topologically trivial. The velocity of the electrons can reach ~10^6 m/s. Phonon transport in these allotropes is strongly anisotropic, and the thermal conductivities can be very low when compared with graphite by at least a factor of 15. Our calculations further indicate that these porous carbon networks possess high storage capacity for gaseous atoms and molecules in agreement with experiment., Comment: Nanoscale, 2016

Current understanding of thermal rectification asserts that the rectification ratio (R), which measures the relative heat flux between two ends of a nanostructure, is determined by its geometric asymmetry. The higher the asymmetry, the higher the R. However, by using nonequilibrium molecular dynamics method we have calculated thermal transport in Si nanocones as an example, the results show that such an understanding may be incorrect and R may not increase monotonically with geometric asymmetry. Rather, R exhibits a sharp reverse when the vertex angle ({\theta}) of the nanocone is approximately 90{\deg}. In other words, when {\theta} > 90{\deg}, R decreases, rather than increasing. We show that this abnormal behavior is originated from a change in the thermal transport mechanism. At small {\theta}s, phonon transport is dominated by localized modes, especially for transport from tip to bottom. At large {\theta}s, however, these localized modes disappear, leading to R decrease., Comment: in Applied Thermal Engineering 2016

The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures including a nanotube-like edge and two flat nanoribbons. Interestingly, the two flat nanoribbons can form new stacking styles instead of the most stable AB-stacking sequences for bilayer nanoribbons. The stability of the FGNRs are associated with several factors of initial structures, such as interlayer distance of two nanoribbons, stacking sequences, edge styles, and width of nanoribbons. These folded nanoribbons can only be thermodynamically stable when the width reaches about 61 {\AA} and 95 {\AA} for the zigzag and armchair nanoribbons, respectively. In addition, the band gap of the folded zigzag graphene nanoribbons becomes about 0.17 eV, which provides a new way to open the band gap.

Resonant splitting phenomena of photons in periodic T-shape waveguide structure are investigated by the Green's function method. It is found that, except for the (n-1)-fold resonant splitting in the low frequency region, (n-2)-fold resonant splitting occurs in the high frequency region of the transmission spectra. The (n-2)-fold resonant splitting peaks are induced by the high quasi-bound states where the photons are mainly localized in the constrictions rather than in the stubs. To this kind of quasi-bound state, the stub acts as a potential barrier rather than a well, which is the inverse of the case of the low quasi-bound states corresponding to the (n-1)-fold splitting peaks. These resonant peaks can be modulated by adjusting the periodic number and geometry of the waveguide structures.

Three single-layer tetragonal silicon carbides (SiC), termed as T1,T2 and T3, are proposed by density functional theory (DFT) computations. Although the three structures have the same topological geometry, they show versatile electronic properties from semiconductor (T1), semimetal (T2) to metal (T3).The versatile properties are originated from the rich bonds between Si and C atoms. The nanoribbons of the three SiC also show interesting electronic properties. Especially, T1 nanoribbons possess exotic edge states, where electrons only distribute on one edge's silicon or carbon atoms. The band gaps of the T1 nanoribbons are constant because of no interaction between the edge states.

Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport properties than folded graphene structures without hydrogenation. For the two-fold graphene nanoquilt, both geometry and thermal conductivity are very sensitive to the adsorbed hydrogen chains, which is interpreted by the red-shift of PDOS. For the multi-fold nanoquilts, their thermal conductivities can be tuned from 100% to 15% of pristine graphene, by varying the periodic number or length. Our results demonstrated that the hydrogenated graphene nanoquilts are quite suitable to be thermal management devices.

The Dirac bands and flat bands are difficult to coexist because they represent two extreme ends of electronic properties. However, in this paper, we propose a carbon-Kagome-lattice (CKL) family based on first-principles calculations, and the coexistence of Dirac and flat bands are observed in this series of three-dimensional carbon structures. The flat bands are originated from the orbital interactions of the Kagome lattices, while the Dirac bands are related to the carbon zigzag chains. A tight-binding model is used to explain the various band structures in different CKLs. The coexistence of flat and Dirac bands around the Fermi level implies that CKL structures maybe can serve as superconductors. In addition, electronic properties of the thinnest CKL slabs, only consisting of benzene rings, are studied. Flat bands are found in the band spectra of the two-dimensional structures, and split into spin-up and spin-down bands because of strong correlated effect in the case of hole doping.

Graphene as a two-dimensional (2D) topological Dirac semimetal has attracted much attention for its outstanding properties and potential applications. However, three-dimensional (3D) topological semimetals for carbon materials are still rare. Searching for such materials with salient physics has become a new direction for carbon research. Here, using first-principles calculations and tight-binding modeling, we study three types of 3D graphene networks whose properties inherit those of Dirac electrons in graphene. In the band structures of these materials, two flat Weyl surfaces appear in the Brillouin zone (BZ), which straddle the Fermi level and are robust against external strain. When the networks are cut, the resulting lower-dimensional slabs and nanowires remain to be semimetallic with Weyl line-like and point-like Fermi surfaces, respectively. Between the Weyl lines, flat surface bands emerge with strong magnetism when each surface carbon atom is passivated by one hydrogen atom. The robustness of these structures can be traced back to a bulk topological invariant, ensured by the sublattice symmetry, and to the one-dimensional (1D) Weyl semimetal behavior of the zigzag carbon chain, which has been the common backbone to all these structures. The flat Weyl-surface semimetals may enable applications in correlated electronics, as well as in energy storage, molecular sieve, and catalysis because of their good stability, porous geometry, and large superficial area.

A three-dimensional elemental carbon Kagome lattice (CKL), made of only fourfold coordinated carbon atoms, is proposed based on first-principles calculations. Despite the existence of 60{\deg} bond angles in the triangle rings, widely perceived to be energetically unfavorable, the CKL is found to display exceptional stability comparable to that of C60. The system allows us to study the effects of triangular frustration on the electronic properties of realistic solids, and it demonstrates a metal-insulator transition from that of graphene to a direct gap semiconductor in the visible blue region. By minimizing s-p orbital hybridization, which is an intrinsic property of carbon, not only the band edge states become nearly purely frustrated p states, but also the band structure is qualitatively different from any known bulk elemental semiconductors. For example, the optical properties are similar to those of direct-gap semiconductors GaN and ZnO, whereas the effective masses are comparable or smaller than those of Si.

Heat dissipation is a very critical problem for designing nano-functional devices, including MoS2/Graphene heterojunctions. In this paper we investigate thermal transport in MoS2/Graphene hybrid nanosheets under various heating conditions, by using molecular dynamics simulation. Diverse transport processes and characteristics, depending on the conducting layers, are found in these structures. The thermal conductivities can be tuned by interlayer coupling, environment temperature and interlayer overlap. The highest thermal conductivity at room temperature is achieved as more than 5 times of that of single layer MoS2 when both layers are heated and 100% overlapped. Different transport mechanisms in the hybrid nanosheets are explained by phonon density of states, temperature distribution, and ITR. Our results not only could provide clues to master the heat transport in functional devices based on MoS2/Graphene heterojunctions, but also are useful to analyze thermal transport in other van der Waals hybrid nanosheets.

Topological band theory has revolutionized our understanding of electronic structure of materials, in particular, a novel state - Weyl semimetal - has been predicted for systems with strong spin-orbit coupling (SOC). Here, a new class of Weyl semimetals, solely made of light elements with negligible SOC, is proposed. Our first-principles calculations show that conjugated p orbital interactions in a three-dimensional pure carbon network, termed interpenetrated graphene network, is sufficient to produce the same Weyl physics. This carbon allotrope has an exceptionally good structural stability. Its Fermi surface consists of two symmetry-protected Weyl loops with linear dispersion along perpendicular directions. Upon the breaking of inversion symmetry, each Weyl loop is reduced to a pair of Weyl points. The surface band of the network is nearly flat with a very large density of states at the Fermi level. It is reduced to Fermi arcs upon the symmetry breaking, as expected., Comment: 4 figures

The thermoelectric properties of hybrid graphene-boron nitride nanoribbons (BCNNRs) are investigated using the non-equilibrium Green's function (NEGF) approach. We find that the thermoelectric figure of merit (ZT) can be remarkably enhanced by periodically embedding hexagonal BN (h-BN) into graphene nanoribbons (GNRs). Compared to pristine GNRs, the ZT for armchair-edged BCNNRs with width index 3p+2 is enhanced up to 10~20 times while the ZT of nanoribbons with other widths is enhanced just by 1.5~3 times. As for zigzag-edge nanoribbons, the ZT is enhanced up to 2~3 times. This improvement comes from the combined increase in the Seebeck coefficient and the reduction in the thermal conductivity outweighing the decrease in the electrical conductance. In addition, the effect of component ratio of h-BN on the thermoelectric transport properties is discussed. These results qualify BCNNRs as a promising candidate for building outstanding thermoelectric devices., Comment: 21 pages, 7 figures