双空位缺陷石墨纳米带的电子结构和输运性质研究

基于第一原理电子结构和输运性质计算,研究了585双空位拓扑缺陷对锯齿（zigzag）型石墨纳米带（具有椅型（armchair）边）电子结构和输运性质的影响.研究发现,585双空位缺陷的存在使得锯齿型石墨纳米带的能隙增大,并在能隙中出现了一条局域于缺陷处的缺陷态能带,双空位缺陷的取向也影响其能带结构.另外,585双空位缺陷对能隙较小的锯齿型石墨纳米带输运性质的影响较大,而对能隙较大的锯齿型石墨纳米带影响很小,缺陷取向并不显著影响纳米带的输运性质. 关键词： 石墨纳米带 585空位缺陷 电子结构 输运性质     

扶手椅型石墨纳米带的双空位缺陷效应研究

采用基于密度泛函理论的第一性原理电子结构和输运性质计算,研究了扶手椅型石墨纳米带（具有锯齿边缘）的双空位缺陷效应.研究发现：双空位缺陷的存在并没有改变石墨纳米带的金属特性,但改变了费米面附近的能带结构.同时,双空位缺陷的取向对石墨纳米带的输运性质有很重要的影响.对于奇数宽度的纳米带,斜向双空位缺陷使得石墨带导电性能减弱,而垂直双空位能基本保留原有的线性伏安特性,导电性能降低较少;对于偶数宽度的纳米带,斜向双空位缺陷会使石墨带导电性能明显增强,而垂直双空位缺陷则具有完整石墨带的输运性质. 关键词： 石墨纳米带 585双空位缺陷 电子结构 输运性质     

L型石墨纳米结的热输运

利用非平衡格林函数方法研究了由半无限长扶手椅型和锯齿型边界石墨纳米带连接而成的L型石墨纳米结的热输运性质.结果表明,L型石墨纳米结的热导依赖于L型石墨纳米结的夹角和石墨纳米带的宽度.在L型石墨纳米结的夹角从30°增加到90°再增加到150°过程中,其热导显著增大.夹角为90°的L型石墨纳米结的热导随着扶手椅型纳米带宽度增加时,在低温区热导随着宽度的增大而降低,在高温区热导随宽度的增大而升高.对于夹角为150°的L型石墨纳米结,其热导无论是在低温区还是在高温区都随着锯齿型纳米带宽度的增加而降低.利用声子透射谱对这些热输运现象进行了合理的解释.研究结果阐明了不同L型石墨纳米结中的热输运机理,为设计基于石墨纳米结的热输运器件提供了重要的物理模型和理论依据. 关键词： 石墨纳米结 热输运 热导     

拉伸作用对单层石墨片电子能隙的影响

基于紧束缚方法,在考虑最近邻相互作用的情况下,研究了拉伸锯齿型边和扶手型边单层石墨的能带结构,得到了两种类型单层石墨片的π电子能带及带隙与拉力的解析关系式.通过数值计算能够发现：拉力不但使单层石墨产生带隙,而且带隙随着拉力的增大而变宽,并且锯齿型比扶手型的带隙更易变宽. 关键词： 单层石墨片 拉伸形变 电子能隙     

锯齿型石墨纳米带叠层复合结的电子输运

基于紧束缚格林函数方法,研究了两半无限长锯齿型石墨纳米带叠层复合结的电子输运性质.结果表明,层间次近邻相互作用、叠层区长度及门电压对复合结的电子透射谱有重要调制作用.层间次近邻相互作用导致复合结的透射谱关于费米能呈现非对称性,与实验结果很好相符.低于费米能第一子能区内周期性出现透射系数为0和1的台阶,呈现全反射与透射现象.随散射结长度增加,透射系数在1内周期性振荡,呈现明显的量子干涉效应.在门电压调控下,低于费米能的透射系数出现了从1到0的转变,类似于开关效应.相关结果对基于石墨烯器件的设计与应用有指导意义.     

边缘重构对锯齿型石墨烯纳米带电子输运的影响

实验研究表明石墨烯纳米带中广泛地存在边缘结构重构且稳定的边缘缺陷结构.本文采用第一性原理的计算方法研究了锯齿型石墨烯纳米带中边缘结构重构形成的两种不同缺陷结构对材料电子输运性能的影响.研究发现两种缺陷边缘结构对稳定纳米尺度位型结构和电子能带结构具有显著影响,它使得费米能级发生移动并引起了共振背散射.两种边缘缺陷重构均抑制了费米能级附近电子输运特性并导致不同区域的电子完全共振背散射,电导的抑制不仅与边缘缺陷结构的大小有关,它更取决于边缘缺陷重构位型引起的缺陷态的具体分布和电子能带的移动.     

石墨炔管能带和力学性质的第一性原理研究

基于第一性原理计算,这篇文章研究了单壁锯齿型和扶手型石墨炔管的几何结构、电子结构以及杨氏模量.计算表明:石墨炔管是一类具有一定能隙的直接带隙半导体管,其带隙在0.4-1.3eV的能量范围,且随管径的增大而变小.而石墨炔管的杨氏模量在0.44-0.50Tpa区间变化.对于锯齿型石墨炔管,其杨氏模量随着半径的增大而变小而锯齿型石墨炔管的杨氏模量随其半径的增大而增大.     

Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现,完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带,边缘空位缺陷的存在使得纳米带能隙变小,且缺陷浓度越大,能隙越小,并发生了半导体-金属转变. 利用这些研究结果,将有助于在能带工程中实现其电子结构裁剪. 关键词： 石墨纳米带 空位缺陷 电子结构 输运性质     

石墨炔管能带和力学性质的第一性原理研究北大核心CSCD

基于第一性原理计算,研究了单壁锯齿型和扶手型石墨炔管的几何结构、电子结构以及杨氏模量．计算表明：石墨炔管是一类具有一定能隙的直接带隙半导体管,其带隙在0．4～1．3eV的能量范围,且随管径的增大而变小．而石墨炔管的杨氏模量在0．44～0．50Tpa区间变化．对于锯齿型石墨炔管,其杨氏模量随着半径的增大而变小而锯齿型石墨炔管的杨氏模量随其半径的增大而增大．     

Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现，完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带，边缘空位缺陷的存在使得纳米带能隙变小，且缺陷浓度越大，能隙越小，并发生了半导体-金属转变. 利用这些研究结果，将有助于在能带工程中实现其电子结构裁剪.     

Enhanced gas sensor based on nitrogen-vacancy graphene nanoribbons

We study the electron transport of nitrogen-vacancy zigzag graphene nanoribbons (ZGNRs) absorbing gas molecules. It is found that the nitrogen-vacancy ZGNRs are more sensitive to the gas molecules than the pristine ZGNRs. The gas molecules absorbed on the three-nitrogen vacancies lead to sharp resonant peaks on conductance, while those absorbed on the four-nitrogen vacancies lead to anti-resonant dips. Each kind of gas molecule can be detected by its own unique (different energy) resonant peaks (or dips). This indicates that the nitrogen vacancy can enhance the sensitivity to gas molecules, i.e., nitrogen-vacancy ZGNRs can serve as better gas sensors.     

Structural defects influence on the conductance of strained zigzag graphene nanoribbon

In this paper, we investigate the influence of point structural defects on the transport properties of zigzag graphene nanoribbons (ZGNRs) under uniaxial strain field, using the numerical studies based on the ab-initio calculation, the standard tight-binding model and Green's functions. The calculation results show that the direction of applied strain and defect type significantly affect the conductance properties of ZGNRs. The conductance of the defective nanoribbons generally decreases and some dips corresponding to complete electron backscattering is appeared. This behavior is originated from the different coupling between the conducting electronic states influenced by the wave function modification around the Fermi energy which depends on the defect type. We show that the presence of defects leads to a significant increase in local current. Furthermore, we have investigated the strain-tunable spin transport of defective ZGNRs in the presence of the exchange magnetic field and Rashba spin-orbit coupling (RSOC).     

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     

锯齿型石墨烯带缺陷改性方法研究

采用基于密度泛函理论的非平衡格林函数, 对具有不同缺陷构型的锯齿型石墨烯带(zigzag graphene nanoribbon, ZGNR) 的输运性质进行了理论计算与模拟. 研究表明, 相同数目、 不同构型缺陷结构对ZGNR的导电特性将产生不同的影响. 如A-B构型双空缺对ZGNR电导的影响最为显著, 而A-A构型双空缺对其电导的影响最小. 更为重要的是, 当引入碳环构型缺陷时, ZGNR将被改性, 即由原本的金属性质转变为半导体性质, 为缺陷调控石墨烯导电特性提供了理论依据.     

Role of symmetry in the transport properties of graphene nanoribbons under bias

The intrinsic transport properties of zigzag graphene nanoribbons (ZGNRs) are investigated using first-principles calculations. It is found that although all ZGNRs have similar metallic band structure, they show distinctly different transport behaviors under bias voltages, depending on whether they are mirror symmetric with respect to the midplane between two edges. Asymmetric ZGNRs behave as conventional conductors with linear current-voltage dependence, while symmetric ZGNRs exhibit unexpected very small currents with the presence of a conductance gap around the Fermi level. This difference is revealed to arise from different coupling between the conducting subbands around the Fermi level, which is dependent on the symmetry of the systems.     

The effects of spin-filter and negative differential resistance on Fe-substituted zigzag graphene nanoribbons

Using the first-principle calculations, we investigate the spin-dependent transport properties of Fe-substituted zigzag graphene nanoribbons (ZGNRs). The substituted ZGNRs with single or double Fe atoms, distributing symmetrically or asymmetrically on both edges, are considered. Our results show Fe-substitution can significantly change electronic transport of ZGNRs, and the spin-filter effect and negative differential resistance (NDR) can be observed. We propose that the distribution of the electronic spin-states of ZGNRs can be modulated by the substituted Fe and results in the spin-polarization, and meanwhile the change of the delocalization of the frontier molecular orbitals at different bias may be responsible for the NDR behavior.     

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     

金掺杂锯齿型石墨烯纳米带的电磁学特性研究

本文采用基于密度泛函理论的第一性原理计算了金原子填充锯齿型石墨烯纳米带 (ZGNRs)中双空位结构的电磁学特性. 计算结果表明: 边缘位置是金原子的最稳定掺杂位置, 杂质原子的引入导致掺杂边缘的磁性被抑制, 不过掺杂率足够大时, 掺杂边缘的磁性反而恢复了. 金掺杂纳米带的能带结构对掺杂率敏感: 随着掺杂率的增大, 掺杂纳米带分别表现半导体特性、半金属特性以及金属特性. 本文的计算表明金原子掺杂可以调制ZGNR的磁性以及能带特性, 为后续实验起指导作用, 有利于推动石墨烯材料在自旋电子学方面的应用.     

Novel conductance step in carbon nanotube with wing-like zigzag graphene nanoribbons

Connecting one armchair carbon nanotube(CNT) to several zigzag graphene nanoribbons(ZGNRs) we find that the topologically-protected edge states of ZGNRs and the massless Dirac particle inherited from CNT still hold from the analysis of the band structure and the edge state. Furthermore, the lowest conductance step at the valley bottom increases proportionally with increasing the number of ZGNR wings. A novel conductance step of a peak occurs in the valley, which is two steps higher than the lowest step at the valley bottom. In addition, with increasing the number of ZGNR wings the width of the novel conductance step becomes narrow.     

Band structure and edge states of star-like zigzag graphene nanoribbons

Connecting three zigzag graphene nanoribbons(ZGNRs) together through the sp~3 hybrid bonds forms a star-like ZGNR(S-ZGNR). Its band structure shows that there are four edge states at k = 0.5, in which the three electrons distribute at three outside edge sites, and the last electron is shared equally(50%) by two sites near the central site. The lowest conductance step in the valley is 2, two times higher than that of monolayer ZGNR(M-ZGNR). Furthermore, in one quasithree-dimensional hexagonal lattice built, both of the Dirac points and the zero-energy states appear in the band structure along the z-axis for the fixed zero k-point in the x-y plane. In addition, it is an insulator in the x-y plane due to band gap 4 eV, however, for any k-point in the x-y plane the zero-energy states always exist at k_z = 0.5.