Nitrogen and Boron substitutional doped zigzag silicene nanoribbons: Ab initio investigation

We performed a spin polarized density-function theory study of the stabilities, electronic and magnetic properties of zigzag silicene nanoribbons (ZSiNRs) substitutionally doped with a single N or B atom located at various sites ranging from edge to center of the ribbon. From minimization of the formation energy, it is found that the substitutional doping is favorable at edge of the ribbon. A single N or B atom substitution one edge Si atom of ZSiNRs can greatly suppress the spin-polarizations of the impurity atom site and its vicinity region, and leads to a transition from antiferromagnetic (AFM) state to ferromagnetic (FM) state, which is attributed to the splitting of the original spin degenerate edge bands. A single N atom doped ZSiNRs still keep semiconductor property but a single B atom doped ZSiNRs exhibit a half-metallic character. Our results reveal that substitution doped ZSiNRs have potential applications in Si-based nanoelectronics, such as field effect transisitors (FETs), negative differential resistance (NDR) and spin filter (SF) devices.     

Tuning the electronic and magnetic properties of zigzag silicene nanoribbons by 585 defects

Using first-principles calculations, we study the geometric structures, formation energies, electronic and magnetic properties of zigzag silicene nanoribbons (ZSiNRs) with 585 defects. There are two kinds of 585 defects in ZSiNRs referred as 585-I and 585-II, respectively. It is found that no matter which one of the two types, it is the most stable at the edge of the ZSiNR, and at this time it is even more stable than that in an infinite silicene sheet. Utilizing 585 defects, it can transform ZSiNRs from antiferromagnetic semiconductors into metals or half-metals. Especially, defective ZSiNRs may display nearly 100% spin-polarized half-metallic behavior induced by the 585-II defect, which maybe have potential applications in silicon-based spintronic devices. These results present the possibility of modulating the electronic and magnetic properties of ZSiNRs using 585 defects.     

Impact of Phosphorus superlattices on charge and spin dependent transport properties of zigzag silicene nanoribbons

To investigate charge and spin dependent conductance properties of Phosphorus doped zigzag silicene nanoribbons (ZSiNRs), we utilize recursive Green's function method and Landauer-Büttiker formalism. Our calculations are performed in the absence and presence of exchange magnetic fields with both parallel and antiparallel configurations. Considering a supperlattice of Phosphorus substituents in a periodic distribution at the edge of nanoribbon, the effect of increasing number of dopants and period of the distribution on transport properties are studied. It is found that transport properties of doped ZSiNRs vary with doping concentration according to being odd or even of number of dopants. For parallel configuration, doped ZSiNR with various concentrations works as a controllable spin filter with Fermi energy. Increasing doping concentration leads to increasing size of conductance gap and improvement of controlling quality of spin-filtering property while increasing period of Phosphorus atomic distribution has destructive effect on size of conductance gap and destroys spin-filtering property. Moreover, we show that although the same results are obtained for transport properties of doped ZSiNR with various concentrations of Phosphorus atoms in presence of antiparallel exchange magnetic fields, a completely controllable spin-filtering property cannot be achieved by Fermi energy changes.     

Spin Thermoelectric Effects in a Three-Terminal Double-Dot Interferometer

We theoretically investigate the thermoelectric properties of a three-terminal double-dot interferometer with Rashba spin-orbit interaction. It is found that with some temperature distributions a thermal spin current can even be produced without the help of magnetic flux and by tuning the spin interference effect in the system, a pure spin or fully spin-polarized current can be driven by temperature differences. For the cases that two of the terminals are held at the same temperature, the charge (spin) thermopower and the charge (spin) figure of merit are defined and calculated in the linear response regime. With some choices of the system parameters the calculated spin and charge thermopowers are of the same order of magnitude and the charge figure of merit can exceed 1.     

Controllable spin-dependent transport in silicene superlattice

Based on the transfer-matrix method, we theoretically investigate the spin-dependent transport properties in magnetic silicene superlattice in the presence of extrinsic Rashba spin–orbit interaction (RSOI). It is found that the spin transmission probability and spin conductivities can be efficiently controlled by the number of magnetic barriers. As the number of magnetic barriers increases, spin conductivities strongly decrease, and reduce to zero in the large on-site potential difference between A and B sublattices (Δ_z) region. The results indicate that a magnetic silicene superlattice exhibits a remarkable wavevector-dependent spin filtering effect. Also, the magnetoresistance (MR) ratio exhibits an oscillatory behavior with the Fermi energy. The MR ratio can be tuned by the Fermi energy, number of magnetic barriers and extrinsic RSOI. Specifically, in the presence of magnetic field the spin polarization can be observed, and increases by increasing the magnetic field.     

First-principles studies of the hydrogenation effects in silicene sheets

Using density functional theory (DFT) with both the generalized gradient approximation (GGA) and hybrid functionals, we have investigated the structural, electronic and magnetic properties of a two-dimensional hydrogenated silicon-based material. The compounds, i.e. silicene, full- and half-hydrogenated silicene, are studied and their properties are compared. Our results suggest that silicene is a gapless semimetal. The coverage and arrangement of the absorbed hydrogen atoms on silicene influence significantly the characteristics of the resulting band structures, such as the direct/indirect band gaps or metallic/semiconducting features. Moreover, it is interesting to see that half-hydrogenated silicene with chair-like structure is shown to be a ferromagnetic semiconductor.     

Spin transport investigation of two type silicene nanoribbons heterostructure

Based on first principles calculation method, we design and investigate the spin transport properties of two type heterostructures based on zigzag silicene nanoribbons (ZSiNRs). The first one consists of hydrogen-terminated ZSiNR (ZSiNR-H) and Rx-terminated ZSiNR (ZSiNR-Rx), here, Rx = O, S, P. The rectification behavior can be observed for heterostructures consisting of ZSiNR-H and ZSiNR-O (ZSiNR-S). The second one can be fabricated with a ZSiNR-Rx central scatter region between two ZSiNR-H electrodes. The results show that this device could maintain its good spin filtering effect for ZSiNR-O model in parallel (P) and antiparallel (AP) spin configuration with large bias range. Then we further investigate the spin-dependent transport with various length of ZSiNR-O region, and find that better spin filtering effect (near 100% spin polarization) can be observed for longer ZSiNR-O region. ZSiNR-S model show analogous spin filtering effect. However, neither rectification behavior nor spin filtering effect arise for ZSiNR-P models.     

Modulation of electronic properties with external fields in silicene-based nanostructures

This work reviews our recent works about the density functional theory(DFT) calculational aspects of electronic properties in silicene-based nanostructures with the modulation of external fields, such as electric field, strain, etc. For the two-dimensional(2D) silicene-based nonostructures, the magnetic moment of Fe-doped silicene shows a sharp jump at a threshold electric field, which indicates a good switching effect, implying potential applications as a magnetoelectric(ME) diode. With the electric field, the good controllability and sharp switching of the magnetism may offer a potential applications in the ME devices. For the one-dimensional(1D) nanostructures, the silicene nanoribbons with sawtooth edges(SSi NRs) are more stable than the zigzag silicene nanoribbons(ZSiNRs) and show spin-semiconducting features. Under external electric field or uniaxial compressive strain, the gapless spin-semiconductors are gained, which is significant in designing qubits for quantum computing in spintronics. The superlattice structures of silicene-based armchair nanoribbons(ASiSLs) is another example for 1D silicene nanostructures. The band structures of ASi SLs can be modulated by the size and strain of the superlattices. With the stain increased, the related energy gaps of ASi SLs will change, which are significantly different with that of the constituent nanoribbons. The results suggest potential applications in designing quantum wells.     

Thermoelectric properties of magnetic configurations of graphene-like nanoribbons in the presence of Rashba and spin–orbit interactions

In this paper we investigate the influence of spin–orbit interaction and two types of Rashba interaction (intrinsic and extrinsic) on magnetic and thermoelectric properties of graphene-like zigzag nanoribbons based on the honeycomb lattice. We utilize the Kane-Mele model with additional Rashba interaction terms. Magnetic structure is described by the electron-electron Coulomb repulsion reduced to the on-site interaction (Hubbard term) in the mean field approximation. We consider four types of magnetic configurations: ferromagnetic and antiferromagnetic with in-plane and out-of plane direction of magnetization. Firstly, we analyze the influence of extrinsic Rashba coupling on systems with negligible spin–orbit interaction, e.g. graphene of an appropriate substrate. Secondly, we discuss the interplay between spin–orbit and intrinsic Rashba interactions. This part is relevant to materials with significant spin–orbit coupling such as silicene and stanene.     

Spin-dependent thermoelectric transport through double quantum dots

We study the thermoelectric transport through a double-quantum-dot system with spin-dependent interdot coupling and ferromagnetic electrodes by means of the non-equilibrium Green’s function in the linear response regime.It is found that the thermoelectric coefficients are strongly dependent on the splitting of the interdot coupling,the relative magnetic configurations,and the spin polarization of leads.In particular,the thermoelectric efficiency can reach a considerable value in the parallel configuration when the effective interdot coupling and the tunnel coupling between the quantum dots and the leads for the spin-down electrons are small.Moreover,the thermoelectric efficiency increases with the intradot Coulomb interaction increasing and can reach very high values at appropriate temperatures.In the presence of the magnetic field,the spin accumulation in the leads strongly suppresses the thermoelectric efficiency,and a pure spin thermopower can be obtained.     

Effective Hamiltonian of silicene in the presence of electric and magnetic fields

An effective Hamiltonian of silicene in the neighborhood of Dirac points in the presence of electric and magnetic fields perpendicular to the plane of the film is constructed on the basis of symmetry analysis. Numerical coefficients of various terms in the Hamiltonian are obtained by the tight binding method in the basis sp ³ d ⁵ s* with regard to the interaction with one nearest neighbor. This method was developed in the previous paper [1] in the case of a sublattice displacement of 0.44 Å, which corresponds to the theoretical value of displacement obtained from first principles for a free film of silicene. The effect of the displacement of sublattices on the orientation of spin and pseudospin in silicene is analyzed. The Hamiltonian obtained allows one to consider spin and electron transport for charge carriers with energy less than 0.5 eV. The orbital motion of electrons in an external magnetic field perpendicular to the film is analyzed in detail.     

Structural and electronic properties of a single C chain doped zigzag silicene nanoribbon

The structural and electronic properties of zigzag edge silicene nanoribbons (ZSiNRs) doped with a single C chain have been studied by first-principles projector augmented wave (PAW) potential within the density function theory (DFT) framework. The results show that the C chain is almost close to a straight one which results in a transverse contraction near C chain and thus the ribbon width. The C–Si and Si–H bonds are typical ionic bonds while the C–H bond is a covalence bond. ZSiNRs doped with a single C chain are all metallic independent of the position of the C chain. All these results have been explained satisfactory from the electronegativity difference and the bound force to the electrons because of the atom radius difference between the elements.     

各Li吸附组分下硅烯氢存储性能的第一性原理研究

利用Li原子对硅烯进行表面修饰是提高硅烯氢存储能力的一种有效方法.为了充分挖掘Li修饰硅烯的氢存储性能,本文采用范德瓦耳斯作用修正的第一性原理计算方法,对不同Li吸附组分下硅烯的结构、稳定性和氢存储能力进行了研究.研究结果表明,硅烯体系能够在Li组分从0.11增加到0.50时保持稳定,其最大储氢量随Li组分的增加而增大,氢气平均吸附能则存在减小趋势;当Li组分达到0.50而饱和时,硅烯体系具有最大的储氢量,相应的质量储氢密度为11.46 wt%,平均吸附能为0.34 eV/H2,远高于美国能源部设定的储氢标准,表明提高Li组分甚至使其达到饱和在理论上能有效提高Li修饰硅烯的储氢性能.此外,通过对Mulliken电荷布居、差分电荷密度和态密度的分析,发现Li修饰硅烯的储氢机制与电荷转移诱导的静电相互作用和轨道杂化作用有关.研究结果可为Li修饰硅烯在未来氢存储领域的应用提供理论指导.     

Transport properties of SmO

The electrical resistivity and thermoelectric power of SmO are measured between 4.2 and 300 K. The existence of a low temperature T² law in the resistivity and the large and roughly constant magnetic susceptibility suggest that SmO presents large spin fluctuations.     

Physical properties of cage-like compound UB12

Boron and uranium form three metallic borides having the chemical formulae UB₂, UB₄ and UB₁₂. In this study, we present the temperature variations of magnetic susceptibility, specific heat, electrical resistivity (performed in magnetic fields of 0 and up to 9 T), thermoelectric power and thermal conductivity measured on the bulk sample of UB₁₂. This dodecaboride behaves as a typical metal, being a Pauli paramagnet and exhibiting a large variety of physical properties due to its specific close-packed structure containing B₁₂ groups. We describe also an uncommon phenomenon observed in UB₁₂, that is, a fairly large scattering of the experimental resistivity data under application of a magnetic field at low temperatures and its systematic vanishing during heating of the sample. This effect is probably caused by inharmonious movement (rattling) of the uranium atoms inside the oversized coordination cage, B₂₄, reflected by applying the magnetic field. The specific heat, resistivity, thermoelectric power and heat transport data have been analysed in the framework of the low-frequency Einstein modes, which are mainly responsible for the phonon spectra behaviour in the system studied here.     

Spin-dependent thermoelectric effect and spin battery mechanism in triple quantum dots with Rashba spin-orbital interaction

We have studied spin-dependent thermoelectric transport through parallel triple quantum dots with Rashba spinorbital interaction(RSOI) embedded in an Aharonov-Bohm interferometer connected symmetrically to leads using nonequilibrium Green's function method in the linear response regime.Under the appropriate configuration of magnetic flux phase and RSOI phase,the spin figure of merit can be enhanced and is even larger than the charge figure of merit.In particular,the charge and spin thermopowers as functions of both the magnetic flux phase and the RSOI phase present quadruple-peak structures in the contour graphs.For some specific configuration of the two phases,the device can provide a mechanism that converts heat into a spin voltage when the charge thermopower vanishes while the spin thermopower is not zero,which is useful in realizing the thermal spin battery and inducing a pure spin current in the device.     

掺杂硅烯吸附CO分子的第一性原理研究

硅烯具有独特的电子、光学、热学、力学以及量子特性,在电子器件、电极材料、储氢材料、催化剂和气体传感器等领域有巨大的潜在应用价值.本文采用基于密度泛函理论的第一性原理计算方法,利用Materials Studio软件中的CASTEP程序包对硅烯与CO分子之间的吸附行为进行了研究.重点研究了硅烯掺杂方式、CO分子吸附构型及硅烯空位缺陷浓度对CO分子吸附的影响,研究结果表明：1)空位缺陷硅烯对CO分子的吸附能力最强;2)碳原子垂直朝向空位缺陷硅烯更有利于CO分子的吸附;3)硅烯对CO分子的吸附能力随其空位浓度的增加显著增强;4)空位硅烯向CO分子转移电荷,电荷转移量与二者的吸附作用强弱呈正相关.该研究可为硅烯基CO气体传感器的设计提供理论指导.     

Large Seebeck coefficient resulting from chiral interactions in triangular triple quantum dots

We theoretically study thermoelectric transport properties through a triangular triple-quantum-dot (TTQD) structure in the linear response regime using the hierarchical equations of motion approach. It is demonstrated that large Seebeck coefficient can be obtained when properly matching the interdot tunneling strength and magnetic flux at the electron-hole symmetry point, as a result of spin chiral interactions in the TTQD system. We present a systematic investigation of the thermopower (the Seebeck coefficient) dependence on the tunneling strength, magnetic flux, and on-site energy. The Seebeck coefficient shows a clear breakdown of electron-hole symmetry in the vicinity of the Kondo regime, accompanied by the deviation from the semiclassical Mott relation in the Kondo and mixed-valence regimes, which result from the many-body effects of the Kondo correlated induced resonance together with spin chiral interactions.     

Spin fluctuations in hydrogen-stabilized Laves phase UTi2H5

Uranium Laves phase UTi₂ does not exist in a pure form, but can be stabilised by the presence of hydrogen, which can be absorbed in concentration exceeding 5?H atoms/f.u. Low temperature specific heat, magnetic susceptibility, and resistivity indicate that UTi₂H₅ is a spin fluctuator close to the verge of magnetic ordering. Its susceptibility follows at high temperatures the Curie–Weiss law with U effective moment µ_eff[ ?= 3.1?µ_B/U and paramagnetic Curie temperature Θ_p = ?200 K. The temperature dependence of specific heat exhibits a pronounced and weakly field dependent upturn in C_p/T versus T below 10 K reflecting the effect of spin fluctuations. It can be described by an additional T^½ term. The Sommerfeld coefficient γ = 256?mJ/mol K² classifies the compound as a mid-weight heavy fermion. Spin fluctuations are affecting also electrical and thermal transport and thermoelectric power, which all resemble UAl₂. A lattice anomaly at ≈ 240?K, attributed to the melting of hydrogen sublattice, reflects in most of bulk properties.     

硒化亚铜薄膜热电性能研究进展

热电材料可以实现热能和电能的相互转换,它是一种环境友好的功能性材料.当前,热电材料的热电转换效率低,这严重制约了热电器件的大规模应用,因此寻找更加优异热电性能的新材料或提高传统热电材料的热电性能成为热电研究的主题.与块状材料相比,薄膜具有二维的宏观性质和一维的纳米结构特性,方便研究材料的物理机制与性能的关系,还适用于制备可穿戴电子设备.本文总结了Cu₂Se薄膜5种不同的制备方法,包括电化学沉积、热蒸发、旋涂、溅射以及脉冲激光沉积.另外,结合典型事例,总结了薄膜的表征手段,并从Cu₂Se的电导率、塞贝克系数和热导率等参数出发,讨论了各个参数对热电性能的影响机制.最后介绍了Cu₂Se薄膜热电的热门应用方向.