We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combin...We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combined with non-equilibrium Green＇s function technique. We observe robust negative di erential resistance （NDR） effect in all examined molecular junctions. Through analyzing the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of electrodes and the bias-dependent effective coupling between the central molecular orbitals and the electrode subbands are responsible for the observed NDR phenomenon. In addition, the obvious di erence of the transmission spectra of two spin channels is observed in some bias ranges, which leads to the near perfect spin-filtering effect. These theoretical findings imply that GNRs with nitrogenvacancy defects hold great potential for building molecular devices.展开更多
We design a Blatter radical-based molecular spintronic device, and investigate its spin-polarized transport properties using density functional theory and non-equilibrium Green's function technique. High-performan...We design a Blatter radical-based molecular spintronic device, and investigate its spin-polarized transport properties using density functional theory and non-equilibrium Green's function technique. High-performance spin-rectifying and spin-filtering effects are realized. The physical mechanism is explained by the spin-resolved bias voltage-dependent transmission spectra, the energy levels of the corresponding molecular projected self-consistent Hamiltonian orbitals, and their spatial distributions. The results demonstrate that the Blatter radical has great potential in the development of highperformance multifunctional molecular spintronic devices.展开更多
We theoretically investigate the spin filtering transport of double parallel quantum wires(QWs) side-coupled to a grapheme sheet and sandwiched between two ferromagnetic(FM) leads.The dependences of the wire-graphene ...We theoretically investigate the spin filtering transport of double parallel quantum wires(QWs) side-coupled to a grapheme sheet and sandwiched between two ferromagnetic(FM) leads.The dependences of the wire-graphene coupling strength,wire-wire coupling strength,as well as the spin polarization of the ferromagnetic leads are studied.It is found that the wire-graphene coupling strength tends to reduce the current and the wire-wire coupling strength can first reinforce and then decrease the current.The spin polarization strength has an enhanced(identical) effect on the current under the parallel(anti-parallel) alignment of the FM leads,which gives rise to an obvious spin-filter and tunnel magnetoresistance(TMR) effect.Our results suggest that such a theoretical model can stimulate some experimental investigations about the spin-filter devices.展开更多
Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coh...Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin (LS) and high-spin (HS) states by performing extensive first-principles calculations combined with non-equilibrium Green’s function technique. Theoretical results show that the LS$HS spin transition via changing the metal-ligand bond lengths can be realized by external stimuli, such as under light radiation in experiments. According to the calculated zero-bias transmission coefficients and density of states as well as the I-V curves under small bias voltages of FeN6 SCO complex with the LS and HS states sandwiched between two Au electrodes, we find that the examined molecular junction can act as a molecular switch, tuning from the OFF (LS) state to the ON (HS) state. Moreover, the spin-down electrons govern the current of the HS molecular junction, and this observed perfect spin-filtering effect is not sensitive to the detailed anchoring structure. These theoretical findings highlight this examined six-coordinate FeN6 SCO complex for potential applications in molecular spintronics.展开更多
By employing non-equilibrium Green＇s function combined with the spin-polarized density-functional theory, we investigate the spin-dependent electronic transport properties of armchair arsenene nanoribbons（a As NRs）...By employing non-equilibrium Green＇s function combined with the spin-polarized density-functional theory, we investigate the spin-dependent electronic transport properties of armchair arsenene nanoribbons（a As NRs）. Our results show that the spin-metal and spin-semiconductor properties can be observed in a As NRs with different widths. We also find that there is nearly 100% bipolar spin-filtering behavior in the a As NR-based device with antiparallel spin configuration. Moreover, rectifying behavior and giant magnetoresistance are found in the device. The corresponding physical analyses have been given.展开更多
Spintronics involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. The fascinating spin-resolved properties of graphene motivate numerous researchers to study spintron...Spintronics involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. The fascinating spin-resolved properties of graphene motivate numerous researchers to study spintronics in graphene and other two-dimensional(2D) materials. Silicene, the silicon analog of graphene, is considered to be a promising material for spintronics. Here, we present a review of theoretical advances with regard to spin-dependent properties, including the electric field- and exchange field-tunable topological properties of silicene and the corresponding spintronic device simulations.展开更多
A recent theoretical estimation indicated that the NM/FI/FI/NM double spin-filter junction (DSFJ, here the NM and FI represent the nonmagnetic electrode and the ferromagnetic insulator (semiconductor) spacer, respecti...A recent theoretical estimation indicated that the NM/FI/FI/NM double spin-filter junction (DSFJ, here the NM and FI represent the nonmagnetic electrode and the ferromagnetic insulator (semiconductor) spacer, respectively) could have very high tunneling magnetoresistance (TMR) at zero bias. To meet the requirement in research and application of the magnetoresistance devices, we have calculated the dependences of tunneling magnetoresistance of DSF J on the bias (volt-age), the thicknesses of ferromagnetic insulators (semiconductors) and the average barrier height. Our results show that except its very high value, the TMR of DSFJ does not decrease montonously and rapidly with rising bias, but increase slowly at first and decrease then after having reached a maximum value. This feature is in distinct contrast to the ordinary magnetic tunnel junction FM/NI/FM (FM and NI denote the ferromagnetic electrode and the nonmagnetic insulator (semiconductor) spacer, respectively), and is of benefit to the use of DSFJ as a magnetoresistance device.展开更多
基金This work was partially supported by the National Natural Science Foundation of China （No.20903003 and No.21273208）, the Anhui Provincial Natural Science Foundation （No.1408085QB26）, the China Postdoctoral Science Foundation （No.2012M511409）, the Supercomputer Center of Chinese Academy of Sciences, and University of Science and Technology of China and Shanghai Supercomputer Centers.
文摘We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combined with non-equilibrium Green＇s function technique. We observe robust negative di erential resistance （NDR） effect in all examined molecular junctions. Through analyzing the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of electrodes and the bias-dependent effective coupling between the central molecular orbitals and the electrode subbands are responsible for the observed NDR phenomenon. In addition, the obvious di erence of the transmission spectra of two spin channels is observed in some bias ranges, which leads to the near perfect spin-filtering effect. These theoretical findings imply that GNRs with nitrogenvacancy defects hold great potential for building molecular devices.
基金Project supported by the Natural Science Foundation of Shandong Province, China (Grant No. ZR2021MA059)。
文摘We design a Blatter radical-based molecular spintronic device, and investigate its spin-polarized transport properties using density functional theory and non-equilibrium Green's function technique. High-performance spin-rectifying and spin-filtering effects are realized. The physical mechanism is explained by the spin-resolved bias voltage-dependent transmission spectra, the energy levels of the corresponding molecular projected self-consistent Hamiltonian orbitals, and their spatial distributions. The results demonstrate that the Blatter radical has great potential in the development of highperformance multifunctional molecular spintronic devices.
基金Supported by the National Natural Science Foundation of China under Grant Nos.11174214,11204192the NSAF Joint Fund Jointly set up by the National Natural Science Foundation of Chinathe Chinese Academy of Engineering Physics under Grant Nos.U1230201and U1430117
文摘We theoretically investigate the spin filtering transport of double parallel quantum wires(QWs) side-coupled to a grapheme sheet and sandwiched between two ferromagnetic(FM) leads.The dependences of the wire-graphene coupling strength,wire-wire coupling strength,as well as the spin polarization of the ferromagnetic leads are studied.It is found that the wire-graphene coupling strength tends to reduce the current and the wire-wire coupling strength can first reinforce and then decrease the current.The spin polarization strength has an enhanced(identical) effect on the current under the parallel(anti-parallel) alignment of the FM leads,which gives rise to an obvious spin-filter and tunnel magnetoresistance(TMR) effect.Our results suggest that such a theoretical model can stimulate some experimental investigations about the spin-filter devices.
基金the National Key Research & Development Program of China (No.2016YFA0200600) and the National Natural Science Foundation of China (No.21873088 and No.11634011). Computational resources are provided by Chinese Academy Sciences, Shanghai and University of Science and Technology Supercomputer Centers.
文摘Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin (LS) and high-spin (HS) states by performing extensive first-principles calculations combined with non-equilibrium Green’s function technique. Theoretical results show that the LS$HS spin transition via changing the metal-ligand bond lengths can be realized by external stimuli, such as under light radiation in experiments. According to the calculated zero-bias transmission coefficients and density of states as well as the I-V curves under small bias voltages of FeN6 SCO complex with the LS and HS states sandwiched between two Au electrodes, we find that the examined molecular junction can act as a molecular switch, tuning from the OFF (LS) state to the ON (HS) state. Moreover, the spin-down electrons govern the current of the HS molecular junction, and this observed perfect spin-filtering effect is not sensitive to the detailed anchoring structure. These theoretical findings highlight this examined six-coordinate FeN6 SCO complex for potential applications in molecular spintronics.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.21673296 and 11334014)the Science and Technology Plan of Hunan Province,China(Grant No.2015RS4002)the Postdoctoral Science Foundation of Central South University,China
文摘By employing non-equilibrium Green＇s function combined with the spin-polarized density-functional theory, we investigate the spin-dependent electronic transport properties of armchair arsenene nanoribbons（a As NRs）. Our results show that the spin-metal and spin-semiconductor properties can be observed in a As NRs with different widths. We also find that there is nearly 100% bipolar spin-filtering behavior in the a As NR-based device with antiparallel spin configuration. Moreover, rectifying behavior and giant magnetoresistance are found in the device. The corresponding physical analyses have been given.
基金supported by the National Natural Science Foundation of China(Grant Nos.11274016 and 11474012)the National Basic Research Program of China(Grant Nos.2013CB932604 and 2012CB619304)
文摘Spintronics involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. The fascinating spin-resolved properties of graphene motivate numerous researchers to study spintronics in graphene and other two-dimensional(2D) materials. Silicene, the silicon analog of graphene, is considered to be a promising material for spintronics. Here, we present a review of theoretical advances with regard to spin-dependent properties, including the electric field- and exchange field-tunable topological properties of silicene and the corresponding spintronic device simulations.
基金the National Natural Science Foundation of China(Grant No.10074075)the Department of Science and Technology under the National Key Project of Basic Research(Grant No.G1999064509).
文摘A recent theoretical estimation indicated that the NM/FI/FI/NM double spin-filter junction (DSFJ, here the NM and FI represent the nonmagnetic electrode and the ferromagnetic insulator (semiconductor) spacer, respectively) could have very high tunneling magnetoresistance (TMR) at zero bias. To meet the requirement in research and application of the magnetoresistance devices, we have calculated the dependences of tunneling magnetoresistance of DSF J on the bias (volt-age), the thicknesses of ferromagnetic insulators (semiconductors) and the average barrier height. Our results show that except its very high value, the TMR of DSFJ does not decrease montonously and rapidly with rising bias, but increase slowly at first and decrease then after having reached a maximum value. This feature is in distinct contrast to the ordinary magnetic tunnel junction FM/NI/FM (FM and NI denote the ferromagnetic electrode and the nonmagnetic insulator (semiconductor) spacer, respectively), and is of benefit to the use of DSFJ as a magnetoresistance device.
