量子点双链中电子自旋极化输运性质

利用非平衡格林函数方法, 研究了与单个量子点耦合的量子点双链中电子自旋极化输运性质. 由于系统中Rashba自旋轨道耦合产生的自旋相关的相位, 电子通过上下两种路径时, 自旋不同的电子干涉情况不同, 从而导致了电极中的自旋极化流. 左右两电极间的偏压使单个量子点中的自旋积聚在很大能量区域内能够保持较大的值. 由于系统结构的左右不对称, 正负偏压下自旋积聚情况完全不同. 这些计算结果将有助于实验上设计新型的自旋电子学器件.     

T型双量子点分子Aharonov-Bohm干涉仪的电输运

利用非平衡格林函数方法, 理论研究T型双量子点分子Aharonov-Bohm (A-B)干涉仪的电荷及其自旋输运性质. 通过控制T型双量子点分子内量子点间有无耦合, 能够实现在同一电子能级位置处分别出现共振和反共振状态, 根据此性质, 能将体系设计成量子开关器件. 当将两个完全相同的T型双量子点分子分别嵌入A-B干涉仪两臂中时, 磁通取适当数值, 能够出现完全的量子相消干涉. 通过调节量子点能级、左右两电极间的偏压和Rashba自旋轨道相互作用强度, 可对体系自旋流进行调控. 关键词： 非平衡格林函数 T型双量子点分子 Aharonov-Bohm干涉仪 自旋输运     

含stubs量子波导系统的电子自旋极化输运性质

理论上研究了含stubs的Rashba自旋轨道耦合（spin-orbit coupling, SOC）量子波导系统的自旋极化输运性质. 利用晶格格林函数方法,发现由于stubs和SOC产生的势阱使系统中出现束缚态,这些束缚态与传播态之间相互干涉导致电导中出现Fano共振结构,同时在对应的自旋极化率中也出现Fano共振或反共振结构. 此外,由于系统结构的突变使电子被反向散射和量子干涉效应,电导中出现一系列的共振峰. 但是,当系统加上外磁场后,所有这些效应都被抑制, 系统重新出现量子化电导, 同时自旋电导也出 关键词： 量子波导 自旋极化输运 自旋轨道耦合     

量子点接触中有关电导0.7结构的研究

研究了由鞍形势描述的量子点接触中的电子输运性质,利用Hartree-Fock近似与低维纳米器件中Thomas-Fermi近似方法处理了电子-电子之间的相互作用,采用格点格林函数方法计算了零温下体系的电导、电子的自旋积累以及散粒噪声,重现了0.7结构这个反常的实验现象.计算结果加深了我们关于半导体纳米器件中的强关联互作用对自旋输运影响的理解.     

六配位FeN6自旋翻转化合物的自旋输运特性

本文采用第一性原理计算和非平衡格林函数方法,研究了六配位FeN₆的自旋输运特性. 理论计算结果表明在外场(如光辐射)作用下通过改变配体与磁芯间键长来实现磁体的高低自旋之间的转换. 基于计算得到的透射谱和伏安曲线,发现通过高自旋态分子结的电流显著大于低自旋态磁体,且通过高自旋态分子结的输运特性由自旋向下的电子提供主要贡献. 理论预测出来的分子开关和自旋过滤效应表明此类铁基六配体自旋翻转化合物可用于分子自旋电子学器件设计.     

扰动对有机磁体器件自旋极化输运特性的影响

基于紧束缚模型和格林函数方法,研究了有机磁体晶格扰动和侧基自旋取向扰动对金属/有机磁体/金属三明治结构有机自旋器件自旋极化输运特性的影响.计算结果表明:晶格扰动的存在降低了器件的起始偏压,减小了导通电流,并使得电流-电压曲线的量子台阶效应不再显著,扰动不太强时电流仍呈现较高的自旋极化率;而侧基自旋取向扰动减小了体系的自旋劈裂,增加了器件的起始偏压,低偏压下随着扰动的增强器件电流及其自旋极化率明显降低.进一步模拟了温度对器件自旋极化输运的影响. 关键词： 有机自旋电子学 有机磁体 自旋极化输运 自旋过滤     

电子-声子相互作用对平行双量子点体系热电效应的影响

量子点体系是一种典型的低维体系, 该体系的独特物理特性有利于提高热电转换效率. 本文采用非平衡态格林函数方法, 选择平行双量子点结构, 详细讨论了电子-声子相互作用对该体系的电导、热电功率、热电优值以及热导等热电效应相关参数的影响, 全面描述了电子-声子相互作用对该结构中热电效应的影响. 理论计算结果表明, 在低温情况下, 该体系中的法诺干涉能够有效增强热电效应, 而电子-声子相互作用通过破坏法诺干涉而在一定程度上抑制电导以及热导过程. 然而, 电子-声子相互作用不会显著地影响热电功率的幅值, 并且热电优值的极值几乎不会改变, 因此在低温条件下电子-声子相互作用并不是破坏量子点体系热电效应的必要条件. 本文的结果将有利于澄清电子-声子相互作用对量子点体系热电效应的影响.     

封装进过渡金属原子的单壁碳纳米管:密度泛函理论研究

运用基于第一性原理的密度泛函理论(DFT)的非平衡格林函数(NEGF)方法对过渡金属原子嵌入后的单壁碳纳米管(SWCNT)的电子输运性质进行了研究.构建并优化不同过渡金属原子填充进不同类型碳纳米管的模型,研究其对应的电荷和自旋传输性质.发现所有体系都在费米面附近出现自旋相关的电导下降峰,数值为一个量子电导(2e2/h).碳管内封装两个铁原子的体系,磁性状态的改变导致不同的电输运行为,这一性质提供了新的有前景的方法来检测原子尺度上的磁特性.     

二维NiBr2单层自旋电子输运以及光电性质

磁性半导体材料在自旋电子器件领域具有重要的应用前景.本文设计了一些基于磁性半导体NiBr₂单层的纳米器件结构,并采用密度泛函理论结合非平衡格林函数方法,研究了其自旋输运和光电性质.结果表明,在不同的输运方向(扶手椅形和锯齿形),NiBr₂单层PN结二极管表现出明显的整流效应及自旋过滤效应,这两种效应在其亚3 nm PIN结场效应晶体管中也同样存在.NiBr₂单层PIN结场效应晶体管的电子传输受到栅极电压的调控,电流随着栅极电压的增大受到抑制.另外,NiBr₂单层对蓝、绿光有较强的响应,其光电晶体管在两种可见光的照射下可以产生较强的光电流.本文研究结果揭示了NiBr₂单层的多功能特性,为镍基二卤化物在半导体自旋电子器件和光电器件领域的应用提供了重要参考.     

平行耦合双量子点分子A-B干涉仪的电荷及其自旋输运

利用非平衡格林函数方法,理论研究每臂中嵌有一个平行耦合双量子点分子的A-B干涉仪(平行耦合双量子点分子A-B干涉仪)的电荷及其自旋输运性质.无外磁场时,与每臂中嵌有一个量子点的A-B干涉仪相比较,平行耦合双量子点分子A-B干涉仪中电子隧穿变得更加容易发生.当平行耦合双量子点分子A-B干涉仪中引入外磁场时,能够在电导能谱中观察到一个Fano共振和一个反共振,这两种输运状态在磁场取适当数值时能够同时消失.此外,通过调节左右两电极间的偏压、磁通和Rashba自旋轨道相互作用,可以对体系自旋输运进行调控.     

A brief review of thermal transport in mesoscopic systems from nonequilibrium Green’s function approach

With the rapidly increasing integration density and power density in nanoscale electronic devices, the thermal management concerning heat generation and energy harvesting becomes quite crucial. Since phonon is the major heat carrier in semiconductors, thermal transport due to phonons in mesoscopic systems has attracted much attention. In quantum transport studies, the nonequilibrium Green’s function (NEGF) method is a versatile and powerful tool that has been developed for several decades. In this review, we will discuss theoretical investigations of thermal transport using the NEGF approach from two aspects. For the aspect of phonon transport, the phonon NEGF method is briefly introduced and its applications on thermal transport in mesoscopic systems including one-dimensional atomic chains, multi-terminal systems, and transient phonon transport are discussed. For the aspect of thermoelectric transport, the caloritronic effects in which the charge, spin, and valley degrees of freedom are manipulated by the temperature gradient are discussed. The time-dependent thermoelectric behavior is also presented in the transient regime within the partitioned scheme based on the NEGF method.     

Transport phenomena in spin caloritronics

The interconversion between spin, charge, and heat currents is being actively studied from the viewpoints of both fundamental physics and thermoelectric applications in the field of spin caloritronics. This field is a branch of spintronics, which has developed rapidly since the discovery of the thermo-spin conversion phenomenon called the spin Seebeck effect. In spin caloritronics, various thermo-spin conversion phenomena and principles have subsequently been discovered and magneto-thermoelectric effects, thermoelectric effects unique to magnetic materials, have received renewed attention with the advances in physical understanding and thermal/thermoelectric measurement techniques. However, the existence of various thermo-spin and magneto-thermoelectric conversion phenomena with similar names may confuse non-specialists. Thus, in this Review, the basic behaviors, spin-charge-heat current conversion symmetries, and functionalities of spin-caloritronic phenomena are summarized, which will help new entrants to learn fundamental physics, materials science, and application studies in spin caloritronics.     

Progress of microscopic thermoelectric effects studied by micro- and nano-thermometric techniques

Heat dissipation is one of the most serious problems in modern integrated electronics with the continuously decreasing devices size. Large portion of the consumed power is inevitably dissipated in the form of waste heat which not only restricts the device energy-efficiency performance itself, but also leads to severe environment problems and energy crisis. Thermoelectric Seebeck effect is a green energy-recycling method, while thermoelectric Peltier effect can be employed for heat management by actively cooling overheated devices, where passive cooling by heat conduction is not sufficiently enough. However, the technological applications of thermoelectricity are limited so far by their very low conversion efficiencies and lack of deep understanding of thermoelectricity in microscopic levels. Probing and managing the thermoelectricity is therefore fundamentally important particularly in nanoscale. In this short review, we will first briefly introduce the microscopic techniques for studying nanoscale thermoelectricity, focusing mainly on scanning thermal microscopy (SThM). SThM is a powerful tool for mapping the lattice heat with nanometer spatial resolution and hence detecting the nanoscale thermal transport and dissipation processes. Then we will review recent experiments utilizing these techniques to investigate thermoelectricity in various nanomaterial systems including both (two-material) heterojunctions and (single-material) homojunctions with tailored Seebeck coefficients, and also spin Seebeck and Peltier effects in magnetic materials. Next, we will provide a perspective on the promising applications of our recently developed Scanning Noise Microscope (SNoiM) for directly probing the non-equilibrium transporting hot charges (instead of lattice heat) in thermoelectric devices. SNoiM together with SThM are expected to be able to provide more complete and comprehensive understanding to the microscopic mechanisms in thermoelectrics. Finally, we make a conclusion and outlook on the future development of microscopic studies in thermoelectrics.     

Emerging Theory,Materials, and Screening Methods: New Opportunities for Promoting Thermoelectric Performance

High‐performance thermoelectric materials have attracted immense interest due to the capability of directly converting thermal energy into electrical energy. The correlation and inherent complexity between the thermoelectric parameters pose serious challenges to improving the materials’ thermoelectric performance. Herein, the emerging novel theories in the field of thermoelectrics are summarized, such as the coherent phonon, nanophononic metamaterial, rattling effect, topological phonon, and topological electron. The impacts of these new concepts on thermoelectric performance are then reviewed. Finally, a number of promising thermoelectric materials such as one‐dimensional nanowires, two‐dimensional layered materials, and nanomesh structures are discussed. The advanced understanding of thermal and electrical transport properties in thermoelectric materials is presented herein, providing new opportunities for improving thermoelectric performance.     

Nonlinear phenomena in quantum thermoelectrics and heat

We review recent developments in nonlinear quantum transport through nanostructures and mesoscopic systems driven by thermal gradients or in combination with voltage biases. Low-dimensional conductors are excellent platforms for analyzing both the thermoelectric and heat dynamics beyond the linear response because, due to their small size, a small temperature difference applied across regions gives rise to large thermal biases. We offer a theoretical discussion based on the scattering approach to highlight the differences between the linear and the nonlinear regimes of transport. We discuss recent experiments on quantum dots and molecular junctions subjected to strong temperature differences. Theoretical predictions concerning the Kondo effect and heat rectification proposals are briefly examined. An important issue is the calculation of thermoelectric efficiencies including nonlinearities. Cross Seebeck effects and nonlinear spin filtering arise in superconductors and topological insulators, while mixed noises between charge and heat currents are also considered. Finally, we provide an outlook on the possible future directions of the field.     

Quantum thermal transport in nanostructures

In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with an introduction of the Landauer formula for ballistic thermal transport and give its derivation from scattering wave point of view. Several methods (scattering boundary condition, mode-matching, Piccard and Caroli formulas) of calculating the phonon transmission coefficients are given. The nonequilibrium Green's function (NEGF) method is reviewed and the Caroli formula is derived. We also give iterative methods and an algorithm based on a generalized eigenvalue problem for the calculation of surface Green's functions, which are starting point for an NEGF calculation. A systematic exposition for the NEGF method is presented, starting from the fundamental definitions of the Green's functions, and ending with equations of motion for the contour ordered Green's functions and Feynman diagrammatic expansion. In the later part, we discuss the treatments of nonlinear effects in heat conduction, including a phenomenological expression for the transmission, NEGF for phonon-phonon interactions, molecular dynamics (generalized Langevin) with quantum heat-baths, and electron-phonon interactions. Some new results are also shown. We briefly review the experimental status of the thermal transport measurements in nanostructures.     

氮化硼纳米带功能化碳纳米管的热自旋输运性质

热自旋电子学器件结合了自旋电子学和热电子学各自的优点,对人类可持续发展具有重要作用.本文研究了锯齿形BN纳米带(ZBNRs)共价功能化碳纳米管(SWCNT)的电子结构,发现ZBNRs-B-(6,6)SWCNT为磁性半金属,nZBNRs-B-(6,6)SWCNT(n=2—8)为磁性金属;nZBNRs-N-(6,6)SWCNT(n=1—8)为双极化铁磁半导体;4ZBNRs-B-(4,4)SWCNT和4ZBNRs-N-(4,4)SWCNT为磁性半金属,4ZBNRs-B-(m,m)SWCNT(m=5—9)为磁性金属;4ZBNRs-N-(m,m)SWCNT(m=5—9)为双极化铁磁半导体.然后,基于锯齿形BN纳米带共价功能化碳纳米管设计了新型热自旋电子学器件,发现基于ZBNRs-N-(6,6)SWCNT的器件具有热自旋过滤效应;而8ZBNRs-N-(6,6)SWCNT和nZBNRs-B-(6,6)SWCNT(n=1,8)都存在自旋相关塞贝克效应.这些发现表明BN纳米带功能化碳纳米管在热自旋电子学器件方面具有潜在的应用.     

Thermospin effects in parallel coupled double quantum dots in the presence of the Rashba spin-orbit interaction and Zeeman splitting

The thermoelectric and the thermospin transport properties,including electrical conductivity,Seebeck coefficient,thermal conductivity,and thermoelectric figure of merit,of a parallel coupled double-quantum-dot Aharonov-Bohm interferometer are investigated by means of the Green function technique.The periodic Anderson model is used to describe the quantum dot system,the Rashba spin-orbit interaction and the Zeeman splitting under a magnetic field are considered.The theoretical results show the constructive contribution of the Rashba effect and the influence of the magnetic field on the thermospin effects.We also show theoretically that material with a high figure of merit can be obtained by tuning the Zeeman splitting energy only.     

Thermospin effects in parallel coupled double quantum dots in the presence of the Rashba spinben orbit interaction and Zeeman splitting

The thermoelectric and the thermospin transport properties, including electrical conductivity, Seebeck coefficient, thermal conductivity, and thermoelectric figure of merit, of a parallel coupled double-quantum-dot Aharonov-Bohm interferometer are investigated by means of the Green function technique. The periodic Anderson model is used to describe the quantum dot system, the Rashba spin-orbit interaction and the Zeeman splitting under a magnetic field are considered. The theoretical results show the constructive contribution of the Rashba effect and the influence of the magnetic field on the thermospin effects. We also show theoretically that material with a high figure of merit can be obtained by tuning the Zeeman splitting energy only.