Persistent Chirality-Induced Spin-Selectivity Effect in Circular Helix Molecules.

The spin-orbit coupling (SOC), the dynamics of the nonequilibrium transport process, and the breaking of time-reversal and space-inversion symmetries have been regarded as key factors for the emergence of chirality-induced spin selectivity (CISS) and chirality-dependent spin currents in helix molecules. In this work, we demonstrated the generation of persistent CISS currents in various circular single-stranded DNAs and 310-helix proteins for the first time, regardless of whether an external magnetic flux is applied or not. This new CISS effect presents only in equilibrium transport processes, distinct from the traditional CISS observed in nonequilibrium transport processes and linear helix molecules; we term it as the PCISS effect. Notably, PCISS manifests irrespective of whether the SOC is chirality-driven or stems from heavy-metal substrates, making it an efficient way to generate chirality-locked pure spin currents. Our research establishes a novel paradigm for examining the underlying physics of the CISS effect.

The device performance limit of in-plane monolayer VTe2/WTe2 heterojunction-based field-effect transistors.

To overcome the scaling restriction on silicon-based field-effect transistors (FETs), two-dimensional (2D) transition metal dichalcogenides (TMDs) have been strongly proposed as alternative materials. To explore the device performance limit of TMD-based FETs, in this work, the ab initio quantum transport approach is utilized to study the transport properties of monolayer VTe2/WTe2 heterojunction-based FETs possessing double gates (DGs) with a 5 nm gate length (Lg). Our theoretical simulations demonstrate that the DG-cold-source VTe2/WTe2 FETs with a 5 nm Lg and 2 or 3 nm proper underlap (UL) meet the basic requirements of the on-state current (Ion), power dissipation (PDP), and delay time (τ) for the 2028 needs of the International Technology Roadmap for Semiconductor (ITRS) 2013, which ensures their high-performance and low-power-dissipation device applications. Moreover, the DG-cold-source VTe2/WTe2-based FETs with a 3 nm Lg and 2 or 3 nm UL meet the high-performance requirements of Ion, τ, and PDP for the 2028 needs of ITRS 2013. Additionally, by further considering the negative capacitance technology in devices, the parameters τ, Ion, and PDP of the VTe2/WTe2-based FETs with a 1 nm Lg and 3 nm UL meet well with the 2028 needs for ITRS 2013 towards high-performance device applications. Our theoretical results uncover that the 2D DG-cold-source VTe2/WTe2 FETs can be used as a new kind of promising material candidate to drive the scaling of Moore's law down to 1 nm.

Spin-Dependent Destructive and Constructive Quantum Interference Associated with Chirality-Induced Spin Selectivity in Single Circular Helix Molecules.

Chirality-induced spin selectivity (CISS) effect in straight helical molecules has received intense studies in past decade; however, the CISS effect in circular helical molecules (CHMs) has still rarely been explored. Here, we have constructed single CHMs having chirality-induced spin-orbit coupling (SOC) and connected by two nonmagnetic leads and successfully gained the required conditions for CISS effect occurring in CHMs for the first time. Our results uncover that only when the CHMs form a closed loop and when the lattice positions are coupled asymmetrically with both leads does the CISS effect occur. More importantly, the CISS-associated spin-dependent destructive and constructive quantum interference (QI) together with their phase transition appears in CHMs. The combination of CISS effect and spin-dependent QI phenomena opens up a new door to understand the underlying physics of the CISS effect in helical molecules.

Multi-Fold Fan-Shape Surface State Induced by an Isolated Weyl Phonon Beyond No-Go Theorem.

Absence of any surface arc state has been regarded as the fundamental property of singular Weyl points, because they are circumvented from the Nielsen-Ninomiya no-go theorem. In this work, through systematic investigations on topological properties of isolated Weyl phonons (IWPs) surrounded by closed Weyl nodal walls (WNWs), which are located at the Brillouin zone (BZ) boundaries of bosonic systems, it uncovers that a new kind of phononic surface state, that is, the multi-fold fan-shape surface state named by us, is exhibited to connect the projections of IWP and WNWs. Importantly, the number of fan leaves in this surface state is associated with the Chern number of IWP. Moreover, the topological features of charge-two IWP in K2 Mg2 O3 (SG No. 96) and charge-four IWP in Nb3 Al2 N (SG No. 213) confirm further the above fundamental properties of this kind of surface state. The theoretical work not only provides an effective way to seek for IWPs as well as to determine their Chern number in real materials, but also uncovers a new class of surface states in the topological Weyl complex composed of IWPs and WNWs.

Quintuple Function Integration in Two-Dimensional Cr(II) Five-Membered Heterocyclic Metal Organic Frameworks via Tuning Ligand Spin and Lattice Symmetry.

Two-dimensional (2D) semiconductors (SCs) integrated with two or more functions are the cornerstone for constructing multifunctional nanodevices but remain largely limited. Here, by tuning the spin state of organic linkers and the symmetry/topology of crystal lattices, we predict a class of unprecedented multifunctional SCs in 2D Cr(II) five-membered heterocyclic metal organic frameworks that simultaneously possess auxetic effect, room-temperature ferrimagnetism, chiral ferroelectricity (FE), electrically reversible spin polarization, and topological nodal lines/points. Taking 2D Cr(TDZ)2 (TDZ = 1.2.5-thiadiazole) as an exemplification, the auxetic effect is produced by the antitetra-chiral lattice structure. The high temperature ferrimagnetism originates from the strong d-p direct magnetic exchange interaction between Cr cations and TDZ doublet radical anions. Meanwhile, the clockwise-counterclockwise alignment of TDZ's dipoles results in unique 2D chiral FE with atomic-scale vortex-antivortex states. 2D Cr(TDZ)2 is an intrinsic bipolar magnetic SC where half-metallic conduction with switchable spin-polarization direction can be induced by applying a gate voltage. In addition, the symmetry of the little group C4 of the lattice structure endows 2D Cr(TDZ)2 with topological nodal lines and a quadratic nodal point in the Brillouin zone near the Fermi level.

Nonlocal Manipulation of Magnetism in an Itinerant Two-Dimensional Ferromagnet.

Two-dimensional (2D) magnets are crucial in the construction of 2D magnetic and spintronic devices. Many devices, including spin valves and multiple tunneling junctions, have been developed by vertically stacking 2D magnets with other functional blocks. However, owing to limited local interactions at the interfaces, the device structures are typically extremely complex. To solve this problem, the nonlocal manipulation of magnetism may be a good solution. In this study, we use the magneto-optical Kerr effect technique to demonstrate the nonlocal manipulation of magnetism in an itinerant 2D ferromagnet, Fe3GeTe2 (FGT), whose magnetism can be manipulated via an antiferromagnet/ferromagnet interface or a current-induced spin-orbital torque placed distant from the local site. It is discovered that the coupling of a small piece of MnPS3 (∼40 µm2) with FGT can significantly enhance the coercive field and emergence of exchange bias in the entire FGT flake (∼2000 µm2). Moreover, FGT flakes with different thicknesses have the same coercive field at low temperatures if they are coupled together. Our study provides an understanding of the basic magnetism of 2D itinerant ferromagnets as well as opportunities for engineering magnetism with an additional degree of freedom.

Spin-Seebeck effect and thermal colossal magnetoresistance in the narrowest zigzag graphene nanoribbons.

Device miniaturization and low-energy dissipation are two urgent requirements in future spintronics devices. The narrowest zigzag graphene nanoribbons (ZGNRs), which are composed of just two coupled carbon-atom chains connected with carbon tetragons, are promising candidates that meet both of the above requirements well. Using the first-principles calculations combined with non-equilibrium Green's function approach, thermal spin-dependent transport through this kind of narrow ZGNR is investigated, and several exotic thermal spin-resolved transport properties are uncovered: (i) when an external magnetic field is applied, the ZGNRs are transited from the intrinsic semiconducting to the metallic state, and the thermal colossal magnetoresistance effect occurs with order of magnitudes up to 104 at room temperature; (ii) the thermal spin-dependent currents display a thermal negative differential resistance effect, and a well-defined spin-Seebeck effect (SSE) together with a pure thermal spin current occurs; and (iii) under suitable device temperature settings, a nearly perfect spin-filtering effect occurs in these narrowest ZGNRs. The theoretical results not only uncover the narrowest nanoribbon structures to realize the SSE and other inspiring thermal spin transport features, but also push carbon-based material candidates towards thermoelectric conversion device applications.

Thermal transport and spin-dependent Seebeck effect in parallel step-like zigzag graphene nanoribbon junctions.

By using nonequilibrium molecular dynamics, thermal transport through a series of parallel step-like graphene nanoribbon (GNR) junctions is investigated. The theoretical results show that the thermal current flows preferentially from wide GNRs to narrow ones, displaying a pronounced thermal rectification effect. Moreover, several step-like GNR-based devices are designed, and the thermally driven spin-dependent currents are calculated by using density functional theory combined with the nonequilibrium Green's function approach. We find that thermal spin-dependent currents with opposite flow directions are generated when a temperature gradient is applied along the GNRs, indicating the occurrence of a spin-dependent Seebeck effect (SDSE). More interestingly, a negative differential SDSE occurs in the thermal spin currents, and the odd and even law appears in the spin-dependent currents, thermopowers and thermoelectric conversion efficiencies. Our theoretical results indicate that the parallel step-like GNRs are potential candidates to design spin caloritronics devices hosting thermal rectification and multiple thermal-spin transport functionalities.

One-dimensional transition metal dihalide nanowires as robust bipolar magnetic semiconductors.

One-dimensional (1D) materials with robust ferromagnetic ground states are difficult to achieve but provide a significant platform for potential spintronic device applications in future. Herein, a new family of 1D transition metal dihalide (TMCl2; where TM = Cu, Co, Cr) nanowires are proposed by using first-principles calculations. Their dynamic stability is ensured by Born-Oppenheimer molecular dynamics simulations. The electronic structures demonstrate that both CoCl2 and CuCl2 nanowires are promising bipolar magnetic semiconductors (BMSs) and can be converted into 1D half-metal materials by a small amount of carrier doping. The CrCl2 nanowire is an antiferromagnetic semiconductor (AFS). The formation of a BMS is attributed to the superexchange coupling between the Co/Cu atoms through the 3p orbitals in the Cl atoms. By using Monte Carlo simulations, we found that the CoCl2 nanowire has a Curie point of 6 K, while the CuCl2 nanowire has a corresponding Curie point of 14 K. Our results allow us to put forward a strategy to realize 1D BMSs and to design low-dimensional AF spintronic devices.

Categories of Phononic Topological Weyl Open Nodal Lines and a Potential Material Candidate: Rb2Sn2O3.

The phononic topological Weyl closed nodal lines, including Weyl nodal rings, nodal chains, nodal nets, nodal links, and nodal knots, have been widely studied. The phononic topological Weyl open nodal lines (PTWONLs), however, have not been well investigated so far. By analyzing the coexistence of parity inversion and time-reversal symmetries, we found that the PTWONLs can be divided into three categories, with surface states hosting different shapes and positions in the Brillouin zone (BZ). Specifically, semiconducting Rb2Sn2O3 was found to exhibit perfect PTWONLs in its phonon spectrum, which fills up one of the categories. Numerical calculations showed that the drumhead-like surface states exist on the (010) surface and six PTWONLs appear in the first BZ due to the C3 rotation symmetry in the crystal structure. Their topological nontrivial nature was confirmed by calculating the Berry phase and by the linear phononic bands around the Weyl points. These theoretical findings provide a deep understanding into the phononic Weyl-open-nodal-line physics, and a promising candidate for experimental verification.

New topological states in HgTe quantum wells from defect patterning.

To explore new methods for the realization of the quantum spin Hall (QSH) effect in two-dimensional (2D) materials, we have constructed a honeycomb geometry (HG) by etching rows of hexagonal holes in HgTe quantum wells (QWs). Theoretical calculations show that multiple Dirac cones can be produced by HG, regardless of whether the band inversion occurs or not. Furthermore, the topological states originating from a narrow HG region in a wide ribbon show strong localization at the physical edges of the ribbon, making them easy to manipulate and exploit. When the band inversion condition for QW states is satisfied, the topological states generated by two different mechanisms may coexist. Our studies pave the way to produce and control multiple QSH states in 2D materials as desired for the design of innovative spintronic materials.

Spin caloritronics in armchair silicene nanoribbons with sp 3 and sp 2-type alternating hybridizations.

Finite-layer nanoribbon materials have long been considered as potential candidates for nanodevices with novel quantum effects. Here we constructed a series of ferromagnetic armchair silicene nanoribbons (ASiNRs) with sp 3 and sp 2-type alternating hybridizations, and found that the ASiNRs with different widths are localized in different spin-resolved electronic states. As the width parameter N is increased from 5 to 22, the ASiNR transits from indirect-gap half metallicity (HM), to indirect-gap spin semiconductor (SC), then to direct-gap SC and finally to direct-gap HM. When a temperature gradient is produced along the nanoribbons, the spin-dependent currents with the opposite flow directions are driven and a nearly perfect spin-dependent Seebeck effect (SDSE) occurs. Moreover, attributing to symmetrical spin-resolved transport channels, nearly pure thermal spin current without any accompanying charge current can be generated. In addition, for some ASiNRs with proper widths, both the thermal spin-up current and spin-down one are contributed by the electrons in energy valleys, resulting in a well-defined valley-dependent SDSE. These theoretical findings suggest that the ASiNRs with the sp 3 and sp 2-type alternating hybridizations can be outstanding candidates for future spin caloritronic devices.

How to realize a spin-dependent Seebeck diode effect in metallic zigzag γ-graphyne nanoribbons?

The spin-dependent Seebeck effect (SDSE) is one of the core topics of spin caloritronics. In the traditional device designs of spin-dependent Seebeck rectifiers and diodes, finite spin-dependent band gaps of materials are required to realize the on-off characteristic in thermal spin currents, and nearly zero charge current should be achieved to reduce energy dissipation. Here, we propose that two ferromagnetic zigzag γ-graphyne nanoribbons (ZγGNRs) without any spin-dependent band gaps around the Fermi level can not only exhibit the SDSE, but also display rectifier and diode effects in thermal spin currents characterized by threshold temperatures, which originates from the compensation effect occurring in spin-dependent transmissions but not from the spin-splitting band gaps in materials. The metallic characteristics of ZγGNRs bring about an advantage that the gate voltage is an effective route to adjust the symmetry of spin-splitting bands to obtain pure thermal spin currents. The results provide a new mechanism to realize spin-Seebeck rectifier and diode effects in 2D materials and expand material candidates towards spin-Seebeck device applications.

Edge-defect induced spin-dependent Seebeck effect and spin figure of merit in graphene nanoribbons.

By using the first-principle calculations combined with the non-equilibrium Green's function approach, we have studied spin caloritronic properties of graphene nanoribbons (GNRs) with different edge defects. The theoretical results show that the edge-defected GNRs with sawtooth shapes can exhibit spin-dependent currents with opposite flowing directions by applying temperature gradients, indicating the occurrence of the spin-dependent Seebeck effect (SDSE). The edge defects bring about two opposite effects on the thermal spin currents: the enhancement of the symmetry of thermal spin-dependent currents, which contributes to the realization of pure thermal spin currents, and the decreasing of the spin thermoelectric conversion efficiency of the devices. It is fortunate that applying a gate voltage is an efficient route to optimize these two opposite spin thermoelectric properties towards realistic device applications. Moreover, due to the existence of spin-splitting band gaps, the edge-defected GNRs can be designed as spin-dependent Seebeck diodes and rectifiers, indicating that the edge-defected GNRs are potential candidates for room-temperature spin caloritronic devices.

Design of spin-Seebeck diode with spin semiconductors.

We report a new design of spin-Seebeck diode using two-dimensional spin semiconductors such as sawtooth-like (ST) silicence nanoribbons (SiNRs), to generate unidirectional spin currents with a temperature gradient. ST SiNRs have subbands with opposite spins across the Fermi level and hence the flow of thermally excited carriers may produce a net spin current but not charge current. Moreover, we found that even-width ST SiNRs display a remarkable negative differential thermoelectric resistance due to a charge-current compensation mechanism. In contrast, odd-width ST SiNRs manifest features of a thermoelectric diode and can be used to produce both charge and spin currents with temperature gradient. These findings can be extended to other spin semiconductors and open the door for designs of new materials and spin caloritronic devices.

A spin-Seebeck diode with a negative differential spin-Seebeck effect in a hydrogen-terminated zigzag silicene nanoribbon heterojunction.

The spin-Seebeck effect (SSE), the central topic of spin caloritronics, provides a new direction for future low power consumption technology. To realize device applications of SSE, a spin-Seebeck diode (SSD) with a negative differential SSE is very desirable. To this end, we constructed a spin caloritronics device that was composed of a ferromagnetic double-single-hydrogen-terminated zigzag silicene nanoribbon (ZSiNR-H2-H) and an antiferromagnetic double-double-hydrogen-terminated zigzag silicene nanoribbon (ZSiNR-H2-H2). By using ab initio calculations combined with nonequilibrium Green's function technique, we found that thermally driven spin current through the heterojunction featured the SSD effect and negative differential SSE. The former originates from the asymmetrical thermal-driven conducting electrons and holes, and the latter ascribes to the thermal spin compensation effect. Their physical mechanisms are much different from the previous ones mainly relying on the spin-wave excitations in the interface between metals and magnetic insulators, supporting our study that puts forward a new route to realize the SSD with a negative differential SSE.

Current-induced forces: a new mechanism to induce negative differential resistance and current-switching effect in molecular junctions.

Current-induced forces can excite molecules, polymers and other low-dimensional materials, which in turn leads to an effective gate voltage through Holstein interaction. Here, by taking a short asymmetric DNA junction as an example, and using the Langevin approach, we find that when suppression of charge transport by the effective gate voltage surpasses the current increase from an elevated voltage bias, the current-voltage (I-V) curves display strong negative differential resistance (NDR) and perfect current-switching characteristics. The asymmetric DNA chain differs in mechanical stability under inverse voltages and the I-V curve is asymmetric about inverse biases, which can be used to understand recent transport experiments on DNA chains, and meanwhile provides a new strategy to realize NDR in molecular junctions and other low-dimensional quantum systems.

Spin-dependent Seebeck Effect, Thermal Colossal Magnetoresistance and Negative Differential Thermoelectric Resistance in Zigzag Silicene Nanoribbon Heterojunciton.

Spin-dependent Seebeck effect (SDSE) is one of hot topics in spin caloritronics, which examine the relationships between spin and heat transport in materials. Meanwhile, it is still a huge challenge to obtain thermally induced spin current nearly without thermal electron current. Here, we construct a hydrogen-terminated zigzag silicene nanoribbon heterojunction, and find that by applying a temperature difference between the source and the drain, spin-up and spin-down currents are generated and flow in opposite directions with nearly equal magnitudes, indicating that the thermal spin current dominates the carrier transport while the thermal electron current is much suppressed. By modulating the temperature, a pure thermal spin current can be achieved. Moreover, a thermoelectric rectifier and a negative differential thermoelectric resistance can be obtained in the thermal electron current. Through the analysis of the spin-dependent transport characteristics, a phase diagram containing various spin caloritronic phenomena is provided. In addition, a thermal magnetoresistance, which can reach infinity, is also obtained. Our results put forward an effective route to obtain a spin caloritronic material which can be applied in future low-power-consumption technology.

Enhancement of the thermoelectric figure of merit in DNA-like systems induced by Fano and Dicke effects.

We report a theoretical study highlighting the thermoelectric properties of biological and synthetic DNA molecules. Based on an effective tight-binding model of duplex DNA and by using the nonequilibrium Green's function technique, the thermal conductance, electrical conductance, Seebeck coefficient and thermoelectric figure of merit in the system are numerically calculated by varying the asymmetries of energies and electronic hoppings in the backbone sites to simulate the environmental complications and fluctuations. We find that due to the multiple transport paths in the DNA molecule, the Fano antiresonance occurs, and enhances the Seebeck coefficient and the figure of merit. When the energy difference is produced in every opposite backbone site, the Dicke effect appears. This effect gives rise to a semiconducting-metallic transition, and enhances the thermoelectric efficiency of the DNA molecule remarkably. Moreover, as the Fano antiresonance point is close to the Dicke resonance one, a giant enhancement in the thermoelectric figure of merit in the DNA molecule has been found. These results provide a scenario to obtain effective routes to enhance the thermoelectric efficiency in the DNA molecules, and suggest perspectives for future experiments intending to control the thermoelectric transport in DNA-like nanodevices.

Thermal spin filtering, thermal spin switching and negative-differential-resistance in thermal spin currents in zigzag SiC nanoribbons.

Spin caloritronics with a combination of spintronics and thermoelectrics has potential applications in future information science and opens a new direction in the development of multi-functional materials. Based on density functional theory and the nonequilibrium Green's function method, we calculate thermal spin-dependent transport through a zigzag silicon carbide nanoribbon (ZSiCNR), which is a heterojunction consisting of a left electrode (ZSiC-2H1H) and right electrode terminated (ZSiC-1H1H) by hydrogen. Our results show that when the temperature in the left contact increases over a critical value, the thermal spin-down current increases remarkably from zero, while the thermal spin-up current remains zero in the total-temperature region, indicating that a perfect thermal spin filter together with a perfect spin switcher is obtained. Furthermore, the thermal spin current shows a negative differential resistance effect and quantum oscillation behaviors. These results suggest that the zigzag SiC nanoribbon proposed by us can be designed as a highly-efficient spin caloritronics device with multiple functionalities.