Defective graphene and nanoribbons: electronic,magnetic and structural properties

We make use of first-principles calculations, based on the density functional theory(DFT), to investigate the alterations at the structural, energetic, electronic andmagnetic properties of graphene and zigzag graphene nanoribbons (ZGNRs) due to theinclusion of different types of line and punctual defects. For the graphene it is foundthat the inclusion of defects breaks the translational symmetry of the crystal withdrastic changes at its electronic structure, going from semimetallic to semiconductor andmetallic. Regarding the magnetic properties, no magnetization is observed for thedefective graphene. We also show that the inclusion of defects at ZGNRs is a good way tocreate and control pronounced peaks at the Fermi level. Furthermore, defective ZGNRsstructures show magnetic moment by supercell up to 2.0μ_B. For the non defectiveZGNRs is observed a switch of the magnetic coupling between opposite ribbon edges from theantiferromagnetic to the ferrimagnetic and ferromagnetic configurations.     

Effect of N doping and Stone-Wales defects on the electronic properties of graphene nanoribbons

The effects of nitrogen substitutional doping in the Stone-Wales (SW) defect on the electronic transport properties of zigzag-edged graphene nanoribbon (ZGNR) are studied by using density functional theory combined with nonequilibrium Green’s function. The transformation energies of all doped nanostructures are evaluated in terms of total energies and, furthermore, it is found that the impurity placed on the center of the ribbon is the most energetically favorable site. Nitrogen substitution gives rise to a complete electron backscattering region in doped configurations, and the location of which is dependent on the doping sites. The electronic and transport properties of doped ZGNRs are discussed. Our results suggest that modification of the electronic properties of ZGNR with topological defects by substitutional doping might not be significant for some doping sites.     

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).     

Effects of vertical strain on zigzag graphene nanoribbon with a topological line defect

We report the elastic, electronic and magnetic properties of naked ZGNRs with topological line defects (LD-ZGNRs) lying symmetrically on the ribbon's middle under vertical strains at four types of line defect atoms by using a first-principles approach. By changing the position and size of the local deformation of the ribbon, the optimal position is obtained. Moreover, an apparent spin-splitting of the energy band is obtained when a local deformation is created by the vertically applied strain.     

含Stone-Wales缺陷zigzag型石墨烯纳米带的电学和光学性能研究

本文采用基于密度泛函理论的第一性原理对zigzag型石墨烯纳米带中含有不同Stone-Wales缺陷的电子结构特性和光学性能进行研究. 考虑了两种模型:不计电子自旋和考虑电子自旋的情况.研究发现:不计电子自旋情况下,含对称Stone-Wales缺陷的石墨烯纳米带在缺陷区域出现了凹凸不平的折皱构型,两种不同的Stone-Wales缺陷都引起了电荷的重新分布.考虑电子自旋时,Stone-Wales缺陷的引入对石墨烯纳米带自旋密度有显著影响,也引起了不同自旋的电子态密度的变化.进一步研究了纳米带的光学性能,发现 关键词： 石墨烯纳米带 Stone-Wales缺陷 电子结构 光学性能     

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.     

Effects of Stone-Wales Defect Symmetry on the Electronic Structure and Transport Properties of Narrow Armchair Graphene Nanoribbon

We report a first principles calculation to investigate the electron transport properties of defected armchair graphene nanoribbon (AGNR) influenced by Stone-Wales (SW) defect. The SW defect is found to be able to effectively influence the electronic structure of the defected AGNRs, and their electron transport behaviors can exhibit prominent differences depending on the symmetry of the nanostructured morphology. Moreover, our simulations have revealed that the introducing of the SW defect could be favorable for the electron transport of the defective AGNR. Our investigation has confirmed the possibility of tuning the electron transport of graphene nanoribbon by introducing a topological defect, which could be helpful to extending the field of applications for graphene nanoribbon-based nanodevices.     

Magnetic edge-state excitons in zigzag graphene nanoribbons

We present first-principles calculations of the optical properties of zigzag-edged graphene nanoribbons (ZGNRs) employing the GW-Bethe-Salpeter equation approach with the spin interaction included. Optical response of the ZGNRs is found to be dominated by magnetic edge-state-derived excitons with large binding energy. The absorption spectrum is composed of a characteristic series of exciton states, providing a possible signature for identifying the ZGNRs. The edge-state excitons are charge-transfer excitations with the excited electron and hole located on opposite edges; they moreover induce a spin transfer across the ribbon, resulting in a photoreduction of the magnetic ordering. These novel characteristics are potentially useful in the applications.     

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     

缺陷铁纳米环体系的磁特性研究

采用Monte Carlo方法与快速傅里叶变换微磁学方法相结合的方式,模拟含不同缺陷的铁纳米环的磁滞回线、组态、剩磁等磁特性.研究发现:缺陷的大小与位置明显影响系统的磁化过程.当缺陷较小时,系统存在双稳态特征,此性质与无缺陷系统类似;当缺陷增大时,系统过渡状态增加,双稳态特征不再明显.进一步的研究发现,缺陷系统的剩磁随缺陷半径D的增大而增大.上述结果与非对称纳米环系统的磁特性类似,并可以通过零场状态下的系统自旋组态的变化加以解释.当系统圆心与缺陷中心的间距Y增加时,剩磁与Y的关系是非线性的:剩磁先随Y的增大而增大,后随Y的增大而减小.模拟结果可用零场状态下不同Y值的组态变化进行详细解释.上述研究结果表明,缺陷可以明显影响铁纳米环的磁特性.     

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     

Electronic properties of multi-defected zigzag carbon nanotubes

Electronic properties of multi-defected zigzag single-walled carbon nanotubes are investigated by use of the tight-binding Green's function method. The Stone-Wales defects and the vacancies are considered. We find that the conductance sensitively depends on the realistic defect configurations for the metallic zigzag carbon nanotubes. Interestingly, the electronic transport properties of the nanotubes with three vacancies can be considered as the sum effect of two double-vacancies, while those with Stone-Wal...     

Ab initio study of gold-doped zigzag graphene nanoribbons

The electronic transport properties of zigzag graphene nanoribbons (ZGNRs) through covalent functionalization of gold (Au) atoms is investigated by using non-equilibrium Green’s function combined with density functional theory. It is revealed that the electronic properties of Au-doped ZGNRs vary significantly due to spin and its non-inclusion. We find that the DOS profiles of Au-adsorbed ZGNR due to spin reveal very less number of states available for conduction, whereas non-inclusion of spin results in higher DOS across the Fermi level. Edge Au-doped ribbons exhibit stable structure and are energetically more favorable than the center Au-doped ZGNRs. Though the chemical interaction at the ZGNR–Au interface modifies the Fermi level, Au-adsorbed ZGNR reveals semimetallic properties. A prominent qualitative change of the I–V curve from linear to nonlinear is observed as the Au atom shifts from center toward the edges of the ribbon. Number of peaks present near the Fermi level ensures conductance channels available for charge transport in case of Au-center-substituted ZGNR. We predict semimetallic nature of the Au-adsorbed ZGNR with a high DOS peak distributed over a narrow energy region at the Fermi level and fewer conductance channels. Our calculations for the magnetic properties predict that Au functionalization leads to semiconducting nature with different band gaps for spin up and spin down. The outcomes are compared with the experimental and theoretical results available for other materials.     

Electronic properties and conductance suppression of defected and doped zigzag graphene nanoribbons

By using the first-principles calculation based on density functional theory, we investigate the electronic structures and transport properties of the defected and doped zigzag graphene nanoribbons (ZGNRs). The effects of multivacancies defects and impurities have been considered. The results show that band structures of ZGNRs can be tuned strongly and currents drop drastically due to the defect and impurities. Moreover, the notable suppression of conductance can be found near the Fermi level, leading to the negative differential resistance (NDR) behavior under low bias. This effect presents a possibility in novel nanoelectronics devices application.     

Nonequilibrium Green's function approach to phonon transport in defective carbon nanotubes

We have developed a new theoretical formalism for phonon transport in nanostructures using the nonequilibrium phonon Green's function technique and have applied it to thermal conduction in defective carbon nanotubes. The universal quantization of low-temperature thermal conductance in carbon nanotubes can be observed even in the presence of local structural defects such as vacancies and Stone-Wales defects, since the long wavelength acoustic phonons are not scattered by local defects. At room temperature, however, thermal conductance is critically affected by defect scattering since incident phonons are scattered by localized phonons around the defects. We find a remarkable change from quantum to classical features for the thermal transport through defective carbon nanotubes with increasing temperature.     

Carbon ad-dimer defects in carbon nanotubes

The adsorption of carbon dimers on carbon nanotubes leads to a rich spectrum of structures and electronic structure modifications. Barriers for the formation of carbon dimer induced defects are calculated and found to be considerably lower than those for the Stone-Wales defect. The electronic states introduced by the ad-dimers depend on defect structure and tube type and size. Multiple carbon ad-dimers provide a route to structural engineering of patterned tubes that may be of interest for nanoelectronics.     

Studies on structural defects in carbon nanotubes

Structural defects in carbon nanotubes (CNTs) have been paid much attention, because they influence the properties of the CNTs to some extent. Among various defects in CNTs, both single vacancies and Stone-Wales (SW) defects are the simple and common ones. In this paper, we review the progress of research in these two kinds of defects in CNTs. For single vacancies, we first address their different structural features in both zigzag and armchair CNTs, and their stabilities in CNTs with different sizes and different symmetries systematically. The presence of the single vacancies in CNTs not only influences the electronic structures of the systems, but also affects the vibrational properties of the tubes. Nevertheless, being active chemically, the single vacancies in the tubes prefer to interact with adsorbates nearby, of which the interaction of the defects with hydrogen atom, hydrogen molecule and some small hydrocarbon radicals (-CH, -CH₂ and -CH₃) are discussed. The former is associated with H storage and the latter is of merit to improve the local structure of the defect in a CNT. For the Stone-Wales defect, we mainly focus on its stability in various CNTs. The influence of the SW defects on the conductance of CNTs and the identification of such a defect in CNT is described in brief.      

Vibration analysis of defective graphene sheets using nonlocal elasticity theory

Many papers have studied the free vibration of graphene sheets. However, all this papers assumed their atomic structure free of any defects. Nonetheless, they actually contain some defects including single vacancy, double vacancy and Stone-Wales defects. This paper, therefore, investigates the free vibration of defective graphene sheets, rather than pristine graphene sheets, via nonlocal elasticity theory. Governing equations are derived using nonlocal elasticity and the first-order shear deformation theory (FSDT). The influence of structural defects on the vibration of graphene sheets is considered by applying the mechanical properties of defective graphene sheets. Afterwards, these equations solved using generalized differential quadrature method (GDQ). The small-scale effect is applied in the governing equations of motion by nonlocal parameter. The effects of different defect types are inspected for graphene sheets with clamped or simply-supported boundary conditions on all sides. It is shown that the natural frequencies of graphene sheets decrease by introducing defects to the atomic structure. Furthermore, it is found that the number of missing atoms, shapes and distributions of structural defects play a significant role in the vibrational behavior of graphene. The effect of vacancy defect reconstruction is also discussed in this paper.     

Tuning the electronic and magnetic properties of zigzag silicene nanoribbons by 585 defects

Using first-principles calculations, we study the geometric structures, formation energies, electronic and magnetic properties of zigzag silicene nanoribbons (ZSiNRs) with 585 defects. There are two kinds of 585 defects in ZSiNRs referred as 585-I and 585-II, respectively. It is found that no matter which one of the two types, it is the most stable at the edge of the ZSiNR, and at this time it is even more stable than that in an infinite silicene sheet. Utilizing 585 defects, it can transform ZSiNRs from antiferromagnetic semiconductors into metals or half-metals. Especially, defective ZSiNRs may display nearly 100% spin-polarized half-metallic behavior induced by the 585-II defect, which maybe have potential applications in silicon-based spintronic devices. These results present the possibility of modulating the electronic and magnetic properties of ZSiNRs using 585 defects.