一种基于石墨烯纳米带的半金属材料设计

利用基于密度泛函理论的第一性原理方法,设计一种基于石墨烯纳米带的半金属材料,发现通过边缘的F取代,原来处于自旋半导体的石墨烯纳米带显示出自旋半金属特性。F原子取代是一种有效的方式,打破了原来纳米带的对称性,改变了边缘态的能级位置,使得这种石墨烯纳米带成为自旋半金属。     

多空位缺陷和硼氮杂质对锯齿型石墨烯纳米带电子结构的影响

利用基于密度泛函理论的第一性原理方法,研究多空位缺陷和掺杂对对称性锯齿型石墨烯纳米带(ZGNRs)的电子结构的影响.研究结果表明,具有相同位置的多空位缺陷或氮掺杂的对称性ZGNR显示了半金属特性,而硼掺杂的对称性ZGNR显示了半导体性质.石墨烯纳米带的锯齿形边缘上和空位缺陷处都存在自旋极化的电子态,并且边缘上电子自旋呈反铁磁性排列.具有多空位缺陷的ZGNR磁矩依赖于带宽、空位缺陷的构型以及空位缺陷与边缘的距离,从而磁矩随着带宽的增加呈现震荡效应.这种特殊的缺陷和掺杂效应可用来设计新颖的自旋电子器件.     

边缘化学修饰锯齿型石墨烯纳米带的电子结构

利用第一原理密度泛函理论,计算了边缘氢化和COH,CO边缘氧化的锯齿型石墨烯纳米带的结构稳定性和电子结构性质。能量计算表明,这些氧化的纳米带比边缘氢化纳米带要稳定。此外,OH官能团产生了和H边缘类似的能带结构,而CO官能团产生了复杂的金属能带结构,边缘氧化引入了穿越费米能级的半占据能带。相应结果为制备石墨烯基纳米电子器件提供了理论依据。     

边界掺Be原子石墨纳米带的自旋输运性质研究

采用基于第一性原理和非平衡格林函数的输运计算方法,研究了4个原子宽度锯齿（zigzag）型纳米带在边界掺Be原子时对输运性质的影响.结果发现：石墨纳米带呈半导体特性,杂质原子抑制了附近原子的局域磁性,改变了完整纳米带的电子结构,2种自旋电子将表现出不同的透射情况,且在费米面附近尤为明显.通过计算散射区的分子自洽哈密顿量（MPSH）能谱,发现2种自旋电子能级不再简并,在外加偏压下纳米带产生自旋极化电流.同时,在偏压低于1.5 V时,其中1种自旋电子出现负微分电阻现象（NDR）.     

缺陷对单壁碳纳米管电子结构调制的第一性原理计算

用密度泛函理论计算不同浓度点空位缺陷对扶手型和锯齿型碳纳米管电子结构的调制, 并对其键长、 缺陷形成能、 带隙及电子态密度进行分析. 结果表明： 随着缺陷浓度的增加, 邻近碳原子间化学键键长减小, 扶手型碳纳米管带隙打开, 由金属性质变为半导体性质, 锯齿型碳纳米管带隙逐渐变小; 碳原子缺失使缺陷附近未成键的悬键电子局域在Fermi能级附近形成额外的电子态而改变了碳纳米管的电子结构.     

锯齿型GeSe纳米带的边缘态对整流效应的调控研究

锯齿型硒化锗(ZGeSeNR)是准一维纳米结构的材料,由于其具有特殊的维度特性及优异的电子特性而成为研究热点.本研究使用密度泛函理论和非平衡格林函数结合的方法,系统地研究了边缘结构对锯齿形硒化锗纳米带的电子结构及输运性质的影响.能带结构图显示边缘裸露的ZGeSeNR、P和S原子钝化边缘的ZGeSeNR具有导电的金属性质,用F,Cl, H原子和OH^-根离子钝化处理边缘后的ZGeSeNR则表现出半导体性质.基于不同边缘结构的ZGeSeNR构建金属-半导体界面的两电极器件模型,计算出的器件电压-电流曲线证实了边缘态对整流效应的调控作用.特别是裸露-H原子钝化的锯齿型GeSe纳米带(H-ZGeSeNR)器件中的整流比可达到8.7×10⁵.改变该器件结构中散射区内钝化原子的数目来调控整流特性,最高可得到1.1×10⁷的整流比.研究结果对设计ZGeSeNR纳米整流器提供了重要参考.     

卷曲BN纳米片电子性质的第一性原理计算

Zigzag型BN纳米片具有独特结构,卷曲BN纳米片由于层间的耦合作用和对称性的减少,将表现出一定的独特电子性质.通过第一性原理计算,利用MS软件中的DMOL3软件计算了不同机制下卷曲BN的能带结构、最高占据分子轨道、最低未占据分子轨道以及态密度.电场可以调节卷曲BN纳米片带隙的大小,随着电场增大,它们也会出现半导体-金属性的转变,且在同一电场强度下,电子性质的可调性还与电场方向有关.     

正交电场作用型自旋场效应管的自旋极化控制

研究了电场调控型自旋场效应管的量子输运过程.该场效应管主要由双正交电场和Rashba自旋轨道耦合共同调制.运用散射矩阵方法并结合介观体系的相关输运理论,揭示了自旋场效应管在各参数调控下的自旋量子输运过程,其自旋输运规律可由相关理论给予解释.数值计算表明,与平行电场相比,对于自旋轨道耦合型自旋场效应管的量子输运,垂直电场的调制能够导致更加明显的自旋翻转.     

正交电场作用型自旋场效应管的自旋极化控制（英文）

研究了电场调控型自旋场效应管的量子输运过程。该场效应管主要由双正交电场和Rashba自旋轨道耦合共同调制。运用散射矩阵方法并结合介观体系的相关输运理论,揭示了自旋场效应管在各参数调控下的自旋量子输运过程,其自旋输运规律可由相关理论给予解释。数值计算表明,与平行电场相比,对于自旋轨道耦合型自旋场效应管的量子输运,垂直电场的调制能够导致更加明显的自旋翻转。     

双碳链体系中自旋过滤效应的第一性原理研究

采用第一性原理密度泛函理论方法研究了平行放置的双碳原子链体系中的自旋输运情况.将双碳原子链置于12个宽度锯齿型石墨烯纳米带组成的双电极中,研究发现:双碳原子链体系中的自旋过滤效果优于单条碳原子链体系中的自旋过滤效果; 更重要的是,在单条碳原子链体系中,当左右电极磁性反平行时,没有自旋过滤效果,双碳链结构彻底改变了单碳链体系中这种情况,即在双碳链体系中,不管2个电极的磁性是平行结构还是反平行结构,自旋过滤效果都近100%,是非常好的自旋过滤电子器件.     

Electronic spin transport and spin precession in single graphene layers at room temperature

Electronic transport in single or a few layers of graphene is the subject of intense interest at present. The specific band structure of graphene, with its unique valley structure and Dirac neutrality point separating hole states from electron states, has led to the observation of new electronic transport phenomena such as anomalously quantized Hall effects, absence of weak localization and the existence of a minimum conductivity. In addition to dissipative transport, supercurrent transport has also been observed. Graphene might also be a promising material for spintronics and related applications, such as the realization of spin qubits, owing to the low intrinsic spin orbit interaction, as well as the low hyperfine interaction of the electron spins with the carbon nuclei. Here we report the observation of spin transport, as well as Larmor spin precession, over micrometre-scale distances in single graphene layers. The 'non-local' spin valve geometry was used in these experiments, employing four-terminal contact geometries with ferromagnetic cobalt electrodes making contact with the graphene sheet through a thin oxide layer. We observe clear bipolar (changing from positive to negative sign) spin signals that reflect the magnetization direction of all four electrodes, indicating that spin coherence extends underneath all of the contacts. No significant changes in the spin signals occur between 4.2 K, 77 K and room temperature. We extract a spin relaxation length between 1.5 and 2 mum at room temperature, only weakly dependent on charge density. The spin polarization of the ferromagnetic contacts is calculated from the measurements to be around ten per cent.     

Half-metallic graphene nanoribbons

Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating nature for electrons with the other. Such asymmetric electronic states for the different spins have been predicted for some ferromagnetic metals--for example, the Heusler compounds--and were first observed in a manganese perovskite. In view of the potential for use of this property in realizing spin-based electronics, substantial efforts have been made to search for half-metallic materials. However, organic materials have hardly been investigated in this context even though carbon-based nanostructures hold significant promise for future electronic devices. Here we predict half-metallicity in nanometre-scale graphene ribbons by using first-principles calculations. We show that this phenomenon is realizable if in-plane homogeneous electric fields are applied across the zigzag-shaped edges of the graphene nanoribbons, and that their magnetic properties can be controlled by the external electric fields. The results are not only of scientific interest in the interplay between electric fields and electronic spin degree of freedom in solids but may also open a new path to explore spintronics at the nanometre scale, based on graphene.     

薄膜畴壁自旋波耦合栅格设计

用保角变换分析计算了坡莫合金栅格在均匀磁场作用下产生的二级磁场．以此为依据设计了用于薄膜畴壁内自旋波Ｗｉｎｔｅｒ模式激发的能量耦合栅格．制得的栅格在Ｗｉｎｔｅｒ模式研究中获得满意的效果,实现了激励电磁场与自旋波的成功耦合,首次测得自旋波Ｗｉｎｔｅｒ模式谱．     

Optical pumping of a single hole spin in a quantum dot

The spin of an electron is a natural two-level system for realizing a quantum bit in the solid state. For an electron trapped in a semiconductor quantum dot, strong quantum confinement highly suppresses the detrimental effect of phonon-related spin relaxation. However, this advantage is offset by the hyperfine interaction between the electron spin and the 10(4) to 10(6) spins of the host nuclei in the quantum dot. Random fluctuations in the nuclear spin ensemble lead to fast spin decoherence in about ten nanoseconds. Spin-echo techniques have been used to mitigate the hyperfine interaction, but completely cancelling the effect is more attractive. In principle, polarizing all the nuclear spins can achieve this but is very difficult to realize in practice. Exploring materials with zero-spin nuclei is another option, and carbon nanotubes, graphene quantum dots and silicon have been proposed. An alternative is to use a semiconductor hole. Unlike an electron, a valence hole in a quantum dot has an atomic p orbital which conveniently goes to zero at the location of all the nuclei, massively suppressing the interaction with the nuclear spins. Furthermore, in a quantum dot with strong strain and strong quantization, the heavy hole with spin-3/2 behaves as a spin-1/2 system and spin decoherence mechanisms are weak. We demonstrate here high fidelity (about 99 per cent) initialization of a single hole spin confined to a self-assembled quantum dot by optical pumping. Our scheme works even at zero magnetic field, demonstrating a negligible hole spin hyperfine interaction. We determine a hole spin relaxation time at low field of about one millisecond. These results suggest a route to the realization of solid-state quantum networks that can intra-convert the spin state with the polarization of a photon.     

Al,Si,P掺杂对Ge在石墨烯上吸附的影响

利用基于密度泛函理论的第一性原理计算方法研究了Al、Si和P掺杂对Ge在石墨烯上吸附的影响.Ge原子在完整石墨烯上吸附的最稳定位置为桥位,Ge的吸附改变了石墨烯中C原子的电子自旋性质;Al、Si和P掺杂石墨烯使衬底C原子发生了移动,且Si,P原子掺杂比Al掺杂石墨烯容易;杂质类型对Ge在石墨烯上的吸附位置有较大的影响,...     

石墨烯/无机纳米粒子复合材料的制备及其在生物医学领域的应用

石墨烯以独特的结构和优异的性能一经问世就引起了大范围的研究热潮,随着研究的深入,石墨烯/无机纳米粒子复合材料也成为了材料研究领域的新热点.生物医学领域是石墨烯/无机纳米粒子复合材料的重要研究方向.简述了当下石墨烯/无机纳米粒子复合材料的几种制备方法,重点介绍了其在生物医学领域的应用进展.     

基于石墨烯材料的pH传感器的研究进展

石墨烯材料因其独特的性质,在电化学检测领域备受关注。介绍了近年来石墨烯材料在pH传感器中的研究进展,主要成果包括石墨烯pH电极、液栅型石墨烯场效应管(SGFET)pH传感器以及顶栅型石墨烯场效应管pH传感器。     

基于第一性原理计算Stone-Wales石墨烯的光学性质

采用基于密度泛函理论的第一性原理计算研究了一种新型二维材料Stone-Wales(SW)石墨烯的光学性质。基于介电函数，反射谱和吸收谱等参数对其进行研究。结果显示这种狄拉克碳材料的光学性质在不同极化光下都表现出强各向异性。介电函数实部表明其静态介电常数大，这说明该材料具有很多可利用的自由载流子，所以具有优良的导电性，可作为新一代纳米电子器件的候选材料。此外，吸收光谱和反射光谱表明了SW石墨烯在全光谱区内具有比较敏感的光谱响应，这说明该材料在光电子器件领域非常具有应用前景。