低维异质结作为量子电路中的核心器件，始终是自旋电子器件研究领域的热点。这种核心异质结器件可以由两种或多种不同材料在原子级别接触形成，界面会处产生一些丰富且新奇的物理现象，进而能够显著地改善异质结处电子的输运特性。此外，研究异质结的电子输运特性对于改进器件性能、降低能量损耗、提高电子迁移率以及实现自旋电子学器件人工设计具有十分重要的理论和实际指导意义。

        本文主要研究异质结器件量子电路的电子输运特性，揭示了电子在异质结层间的隧穿效应及其在不同结构中的电子散射状态。本文的研究工作主要分为以下三个方面：

         （1）设计并构建了三种不同结构的双层SiC-Co构型，涵盖一个同质结和两种不同异质结构型。通过在不同位置引入Co原子实现空间选位掺杂。系统计算了其电子结构信息并施加偏置电压的方式研究了异质结自旋翻转机制。计算结果表明，不同空间选位掺杂显著影响层间电子输运特性，并且在外场调控下能带发生了明显的自旋翻转，由电荷流转变为自旋流，实现了理想的自旋流调控。研究结果揭示了SiC-Co异质结体系在外场具有良好的自旋翻转可调控性，为探索自旋器件具有重要的研究意义。

        （2）通过探索超导异质结的电子输运性质，选取Kagome结构异质结作为研究电子输运的对象。在构建的二维Kagome结构的C体系异质结时，将一个C原子替换为Sb原子，形成C-Sb原胞异质结，并计算对比其考虑自旋轨道耦合（SOC）前后的的电子输运特性。在考虑SOC的之后，进一步计算异质结表面态及贝利曲率。结果表明，掺杂体系掺杂Sb原子之后引起空间群对称性降低，考虑SOC之后能带简并性被破坏以及产生轨道翻转现象，在表面态中存在明显的强凝聚现象，对应贝利曲率中存在明显的高峰。这些理论结果证明了体系空间群对称性降低，进而导致能带简并消失和自旋极化增强，考虑SOC之后引起强烈的自旋分裂特性，以及强拓扑输运特性。SOC对电子输运和拓扑特性的调控作用，揭示了自旋轨道耦合异质结在拓扑量子计算中的潜在应用。

        （3）采用格林函数法研究了介观尺度下的金属-金属异质结、金属-超导异质结及超导-超导异质结的电子输运特性。通过构建体系哈密顿量并进行幺正变换，消除含时项，得到不含时的哈密顿量，结合格林函数求解隧穿电流，分析电子在异质结界面的电子输运现象。研究结果进一步揭示了金属-超导隧道结中的准粒子激发、超导-超导异质结中的隧穿机制，为深入研究量子元器件电子输运的内在机理以及理解纳米器件的工作原理提供了理论性框架与指导方向。

        本文研究工作提出了一种基于空间选位掺杂的异质结结构设计方法，实现了对自旋输运特性的有效调控；首次在Kagome结构C-Sb体系异质结中系统考察了SOC的调控下具有良好的拓扑输运特性，揭示了其自旋极化增强与轨道翻转机制；结合格林函数方法，构建不同体系的异质结进而分析电子输运特性，为介观量子器件电子行为建模提供通用方法。本文从器件设计、自旋调控到量子输运建模三方面系统探讨了异质结量子器件的输运特性，为实现无耗散、高集成度的拓扑自旋的量子电路元器件的迈出新的一步。

        Low-dimensional heterojunctions serve as core components in quantum circuitry and have long been a focal point in the field of spintronic device research. These heterojunctions, formed by atomic-scale contact between two or more distinct materials, often exhibit a variety of rich and novel interfacial phenomena, which significantly enhance the charge transport properties at the junction interface. Investigating their electronic transport characteristics is of vital importance for optimizing device performance, reducing energy dissipation, enhancing carrier mobility, and enabling the rational design of spintronic components.

        This work systematically investigates the electronic transport behavior of heterojunction-based quantum circuits, with a focus on the interlayer tunneling mechanisms and scattering states across various heterostructure configurations. The study is structured into three main parts:

        (1) Three distinct bilayer SiC-Co heterostructures were designed and constructed, including one homojunction and two types of heterojunctions. Spatial site-selective doping was achieved by introducing Co atoms at different positions. The electronic structures of these systems were systematically calculated, and the spin-flip mechanisms under applied bias voltages were investigated. The results demonstrate that different site-selective doping configurations significantly affect the interlayer electronic transport properties. Under external electric fields, notable spin-flip phenomena were observed in the band structures, with charge current transforming into spin current, thereby realizing ideal spin current manipulation. These findings reveal the excellent tunability of spin-flip behavior in SiC-Co heterostructures under external fields and provide valuable insights for the development of spintronic devices.

         (2) To explore the electronic transport properties of superconducting heterostructures, a Kagome-lattice-based heterojunction was selected as the model system. In the constructed two-dimensional Kagome-type carbon heterostructure, one C atom was substituted by an Sb atom, forming a C-Sb unit cell heterostructure. The electronic transport properties were calculated and compared with and without the consideration of spin-orbit coupling (SOC). Upon including SOC, further calculations of surface states and Berry curvature were performed. The results indicate that Sb doping lowers the space group symmetry of the system. The inclusion of SOC breaks the band degeneracy and induces orbital inversion phenomena. Notably, strong condensation features emerge in the surface states, accompanied by sharp peaks in the Berry curvature. These theoretical results confirm that the reduction in symmetry leads to the lifting of band degeneracy and enhanced spin polarization. The SOC induced strong spin splitting and nontrivial topological transport characteristics reveal the potential of SOC engineered heterostructures in topological quantum computing applications.

         (3) Using the Green’s function method, electronic transport properties were investigated for metal-metal, metal-superconductor, and superconductor-superconductor heterojunctions at the mesoscopic scale. By constructing the system Hamiltonian and applying a unitary transformation to eliminate time-dependent terms, a time-independent Hamiltonian was obtained. The tunneling current was calculated using the Green’s function formalism to analyze electronic transport across heterojunction interfaces. The study reveals quasiparticle excitations in metal-superconductor tunnel junctions and tunneling mechanisms in superconductor-superconductor heterostructures, providing a theoretical framework and guiding principles for understanding quantum transport mechanisms in nanoscale electronic devices.

        This work proposes a novel heterostructure design methodology based on spatial site-selective doping, enabling effective control of spin transport properties. For the first time, the topological transport characteristics under SOC in a Kagome C-Sb heterostructure were systematically explored, revealing enhanced spin polarization and orbital inversion mechanisms. Furthermore, by employing the Green’s function method to analyze electronic transport in various heterostructures, a general modeling approach for mesoscopic quantum devices is established. The study provides a comprehensive investigation of transport properties from device design and spin manipulation to quantum transport modeling, paving the way for the realization of dissipationless, highly integrated topological spintronic quantum circuit elements.

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