无序双层六角氮化硼量子薄膜的电子性质

基于安德森紧束缚模型,本文研究了无序双层六角氮化硼量子薄膜的电子性质. 数值计算结果表明在双层都无序掺杂的情况下,六角氮化硼量子薄膜的电子是局域的, 其表现为绝缘体性质;而对于单层掺杂(无论是氮原子还是硼原子)的双层六角氮化硼量子薄膜, 在能谱的带尾出现了持续的迁移率边.这就说明在单层掺杂的双层六角氮化硼量子薄膜中产生了 金属绝缘体转变.这一结果证实了有序-无序分区掺杂的理论模型,为理解及调控双层六角氮化硼量子薄膜 的电子性质提供了有益的理论指导.     

Spin gapless armchair graphene nanoribbons under magnetic field and uniaxial strain

Using Green＇s function method, we investigate the spin transport properties of armchair graphene nanoribbons （AG- NRs） under magnetic field and uniaxial strain. Our results show that it is very difficult to transform narrow AGNRs directly from semiconductor to spin gapless semiconductors （SGS） by applying magnetic fields. However, as a uniaxial strain is exerted on the nanoribbons, the AGNRs can transform to SGS by a small magnetic field. The combination mode be- tween magnetic field and uniaxial strain displays a nonmonotonic arch-pattern relationship. In addition, we find that the combination mode is associated with the widths of nanoribbons, which exhibits group behaviors.     

Magnetotransport in a dual waveguide coupled by a finite barrier： Energy filter and directional coupler

We propose in this paper that a dual waveguide coupled by a finite barrier be able to serve as an energy filter under a perpendicular magnetic field. In the waveguide direction, the conductance exhibits a periodic square-wave pattern in which the miniband is controlled by the magnetic and potential modulation. The electrons with energies in the miniband can completely transfer along one waveguide while the other electrons undergo filtration. Compared with the coupled waveguide without magnetic modulation, the structure under magnetic field is found to be a good directional coupler. By adjusting the potential barrier and magnetic field, the electrons input from one port of waveguide can transfer to any other ports.     

Thermal transport in twisted few-layer graphene

Twisted graphene possesses unique electronic properties and applications, which have been studied extensively. Recently, the phonon properties of twisted graphene have received a great deal of attention. To the best of our knowledge,thermal transports in twisted graphene have been investigated little to date. Here, we study perpendicular and parallel transports in twisted few-layer graphene(T-FLG). It is found that perpendicular and parallel transports are both sensitive to the rotation angle θ between layers. When θ increases from 0° to 60°, perpendicular thermal conductivity κ_(||) first decreases and then increases, and the transition angle is θ = 30°. For the parallel transport, the relation between thermal conductivity κand θ is complicated, because intra-layer thermal transport is more sensitive to the edge of layer than their stacking forms. However, the dependence of interlayer scattering on θ is similar to that of κ⊥. In addition, the effect of layer number on the thermal transport is discussed. Our results may provide references for designing the devices of thermal insulation and thermal management based on graphene.     

镧铱硅电子结构与成键机理的第一性原理研究

利用基于密度泛函理论的第一性原理方法,系统研究了镧铱硅（La-Ir-Si）体系四种异构体的电子结构与成键机理．通过对能带结构、态密度的系统分析,发现：La-Ir-Si体系的超导属性与该体系中过渡元素Ir-d态和Si-p态的p-d轨道耦合强度有关．为了定量描述p-d轨道耦合的强度,采用了分子中的原子方法,针对La-Ir-Si体系成键过程中的电荷迁移进行了定量的分析,结果表明,超导的转变温度与体系中Ir原子basin中的电荷量成近线性关系． 关键词： La-Ir-Si 电子结构 超导属性 第一原理     

Strain effect on transport properties of hexagonal boron—nitride nanoribbons

<正>The transport properties of hexagonal boron-nitride nanoribbons under the uniaxial strain are investigated by the Green's function method.We find that the transport properties of armchair boron-nitride nanoribbon strongly depend on the strain.In particular,the features of the conductance steps such as position and width are significantly changed by strain.As a strong tensile strain is exerted on the nanoribbon,the highest conductance step disappears and subsequently a dip emerges instead.The energy band structure and the local current density of armchair boron-nitride nanoribbon under strain are calculated and analysed in detail to explain these characteristics.In addition,the effect of strain on the conductance of zigzag boron-nitride nanoribbon is weaker than that of armchair boron nitride nanoribbon.     

Spin-polarized transport in graphene nanoribbon superlattices

By the Green’s function method,we investigate spin transport properties of a zigzag graphene nanoribbon superlattice(ZGNS) under a ferromagnetic insulator and edge effect.The exchange splitting induced by the ferromagnetic insulator eliminates the spin degeneracy,which leads to spin-polarized transport in structure.Spin-dependent minibands and minigaps are exhibited in the conductance profile near the Fermi energy.The location and width of the miniband are associated with the geometry of the ZGNS.In the optimal structure,the spin-up and spin-down minibands can be separated completely near the Fermi energy.Therefore,a wide,perfect spin polarization with clear stepwise pattern is observed,i.e.,the perfect spin-polarized transport can be tuned from spin up to spin down by varying the electron energy.     

Electron transport across a quantum wire embedding a saw-tooth superlattice

By developing the recursive Green function method, the transport properties through a quantum wire embedding a finite-length saw-tooth superlattice are studied in the presence of magnetic field. The effects of magnetic modulation and the geometric structures of the superlattice on transmission coefficient are discussed. It is shown that resonant peak splitting of this kind of structure is different from that of ‘magnetic' and ‘electric' superlattices in two-dimensional electron gas. The transmission spectrum can be tailored to match requirements through adjusting the size of saw-tooth quantum dot and field strength.     

含孔缺陷石墨烯纳米条带的电学特性研究

本文系统地研究了不同形状(三方、四方及六方) 的孔缺陷对锯齿形石墨烯纳米条带电学特性的影响. 结果表明: 孔缺陷形状对于石墨烯纳米条带的电导及电流特性影响显著, 其可能源于不同形状的孔缺陷边界对于电子散射的不同; 另外, 当缺陷悬挂吸附氢或氮原子, 将引起孔缺陷形状改变, 因此不同孔缺陷吸附对于石墨烯纳米条带的电学特性的影响也各不相同. 本研究将为石墨烯基电子器件失效分析及石墨烯孔结构器件设计提供有价值的理论指导. 关键词： 石墨烯 孔缺陷 电学特性     

嵌入线型缺陷的石墨纳米带的热输运性质

采用非平衡格林函数方法研究了嵌入有限长、半无限长、 无限长线型缺陷的锯齿型石墨纳米带 (ZGNR)的热输运性质.结果表明, 缺陷类型和缺陷长度对ZGNR的热导有重要影响. 当嵌入的线型缺陷长度相同时, 包含t5t7线型缺陷的石墨纳米带比包含Stone-Wales线型缺陷的条带热导低. 对于嵌入有限长、同种缺陷的ZGNR, 其热导随线型缺陷的长度增加而降低, 但是当线型缺陷很长时, 其热导对缺陷长度的变化不再敏感.通过比较嵌入有限长、半无限长、无限长线型缺陷的ZGNR, 我们发现嵌入无限长缺陷的条带比嵌入半无限长缺陷的条带热导高, 而后者比嵌入有限长线型缺陷的条带热导高. 这主要是因为在这几种结构中声子传输方向的散射界面数不同所导致的. 散射界面越多, 对应的热导就越低. 通过分析透射曲线和声子局域态密度图, 解释了这些热输运现象. 这些研究结果表明线型缺陷能够有效地调控石墨纳米带的热输运性质. 关键词： 石墨烯 线型缺陷 热导