Carbon-based spintronics

Carbon-based spintronics refers mainly to the spin injection and transport in carbon materials including carbon nanotubes,graphene,fullerene,and organic materials.In the last decade,extraordinary development has been achieved for carbon-based spintronics,and the spin transport has been studied in both local and nonlocal spin valve devices.A series of theoretical and experimental studies have been done to reveal the spin relaxation mechanisms and spin transport properties in carbon materials,mostly for graphene and carbon nanotubes.In this article,we provide a brief review on spin injection and transport in graphene,carbon nanotubes,fullerene and organic thin films.     

Modulating magnetism of nitrogen-doped zigzag graphene nanoribbons

We present a study of electronic properties of zigzag graphene nanoribbons （ZGNRs） substitutionally doped with nitrogen atoms at a single edge by first principle calculations. We find that the two edge states near the Fermi level sepa- rate due to the asymmetric nitrogen-doping. The ground states of these systems become ferromagnetic because the local magnetic moments along the undoped edges remain and those along the doped edges are suppressed. By controlling the charge-doping level, the magnetic moments of the whole ribbons are modulated. Proper charge doping leads to interest- ing half-metallic and single-edge conducting ribbons which would be helpful for designing graphene-nanoribbon-based spintronic devices in the future.     

Thermal transport properties of defective graphene:A molecular dynamics investigation

In this work the thermal transport properties of graphene nanoribbons with randomly distributed vacancy defects are investigated by the reverse non-equilibrium molecular dynamics method. We find that the thermal conductivity of the graphene nanoribbons decreases as the defect coverage increases and is saturated in a high defect ratio range. Further analysis reveals a strong mismatch in the phonon spectrum between the unsaturated carbon atoms in 2-fold coordination around the defects and the saturated carbon atoms in 3-fold coordination, which induces high interfacial thermal resistance in defective graphene and suppresses the thermal conductivity. The defects induce a complicated bonding transform from sp2 to hybrid sp–sp2network and trigger vibration mode density redistribution, by which the phonon spectrum conversion and strong phonon scattering at defect sites are explained. These results shed new light on the understanding of the thermal transport behavior of graphene-based nanomaterials with new structural configurations and pave the way for future designs of thermal management phononic devices.     

Current Fluctuations in a Semiconductor Quantum Dot with Large Energy Spacing

Current fluctuation in electronic systems has been extensively studied due to the fact that they can pro- vide further information of charge transport compared to the conventional conductance measurements. Shot noise is the non-equilibrium electrical fluctuation due to the discrete nature of carriers flowing through a device, reflecting correlation effects. A well-known shot noise power density as uncorrelated charge trans- mission is S - 2el, with I the average current. This Poissonian shot noise can be observed in sys- tems with a single tunnel barrier. Positive or neg- ative correlations between charged particles, induced by the Coulomb interaction and the Pauli exclusion principle, can enhance or suppress shot noise from the Poissonian value. Numerous experimental and the- oretical studies of the shot noise in mesoseopie sys- tems have been carried out on various devices such as self-assembled quantum dots, resonant tunnel- ing diodes,molecular junction devices, quan- tum point contacts,semiconductor quantum dots, and metal atomic chains. Externally driven exci- tations which affect shot noise properties were also investigated.     

Radio-frequency transistors from millimeter-scale graphene domains

Graphene is a new promising candidate for application in radio-frequency(RF) electronics due to its excellent electronic properties such as ultrahigh carrier mobility, large threshold current density, and high saturation velocity. Recently,much progress has been made in the graphene-based RF field-effect transistors(RF-FETs). Here we present for the first time the high-performance top-gated RF transistors using millimeter-scale single graphene domain on a SiO2/Si substrate through a conventional microfabrication process. A maximum cut-off frequency of 178 GHz and a peak maximum oscillation frequency of 35 GHz are achieved in the graphene-domain-based FET with a gate length of 50 nm and 150 nm,respectively. This work shows that the millimeter-scale single graphene domain has great potential applications in RF devices and circuits.     

Structural stability and electronic properties of carbon star lattice monolayer

By means of the first-principles calculations, we have investigated the structural stability and electronic properties of carbon star lattice monolayer and nanoribbons. The phase stability of the carbon star lattice is verified through phononmode analysis and room temperature molecular dynamics simulations. The carbon star lattice is found to be metallic due to the large states across the Fermi-level contributed by pz orbital. Furthermore, the nanoribbons are also found to be metallic and no spin polarization occurs, except for the narrowest nanoribbon with one C12 ring, which has a ferromagnetic ground state. Our results show that carbon star lattice monolayer and nanoribbons have rich electronic properties with great potential in future electronic nanodevices.     

Graphene's photonic and optoelectronic properties——A review

Due to its remarkable electrical and optical properties,graphene continues to receive more and more attention from researchers around the world.An excellent advantage of graphene is the possibility of controlling its charge density,and consequently,the management of its conductivity and dielectric constant,among other parameters.It is noteworthy that the control of these properties enables the obtaining of new optical/electronic devices,which would not exist based on conventional materials.However,to work in this area of science,it is necessary to have a thorough knowledge regarding the electrical/optical properties of graphene.In this review paper,we show these graphene properties very well detailed.     

Electronic structure of single-crystalline graphene grown on Cu/Ni(111) alloy film

Graphene with a Dirac cone-like electronic structure has been extensively studied because of its novel transport properties and potential application for future electronic devices. For epitaxially grown graphene, the process conditions and the microstructures are strongly dependent on various substrate materials with different lattice constants and interface energies. Utilizing angle-resolved photoemission spectroscopy, here we report an investigation of the electronic structure of single-crystalline graphene grown on Cu/Ni(111) alloy film by chemical vapor deposition. With a relatively low growth temperature, graphene on Cu/Ni(111) exhibits a Dirac cone-like dispersion comparable to that of graphene grown on Cu(111). The linear dispersions forming Dirac cone are as wide as 2 e V, with the Fermi velocity of approximately 1.1×10~6 m/s. Dirac cone opens a gap of approximately 152 meV at the binding energy of approximately 304 meV. Our findings would promote the study of engineering of graphene on different substrate materials.     

Negative differential resistance behaviour in N-doped crossed graphene nanoribbons

By using first-principles calculations and nonequilibrium Green’s function technique, we study elastic transport properties of crossed graphene nanoribbons. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance (NDR) behaviour can be observed in a certain bias region, when crossed graphene nanoribbons are doped with nitrogen atoms at the shoulder, but it cannot be observed for pristine crossed graphene nanoribbons at low biases. A mechanism for the negative differential resistance behaviour is suggested.     

Ab initio investigation of the structural and unusual electronic properties of α-CuSe （klockmannite）

In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe （klockmannite） using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states （DOSs） are related to the local density approximation （LDA） functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×1022 hole/cm3. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between （001） planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.     

Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene

We have studied the structural and optical properties of semi-fluorinated bilayer graphene using density functional theory. When the interlayer distance is 1.62 , the two graphene layers in AA stacking can form strong chemical bonds.Under an in-plane stress of 6.8 GPa, this semi-fluorinated bilayer graphene becomes the energy minimum. Our calculations indicate that the semi-fluorinated bilayer graphene with the AA stacking sequence and rectangular fluorinated configuration is a nonmagnetic semiconductor(direct gap of 3.46 e V). The electronic behavior at the vicinity of the Fermi level is mainly contributed by the p electrons of carbon atoms forming C=C double bonds. We compare the optical properties of the semifluorinated bilayer graphene with those of bilayer graphene stacked in the AA sequence and find that the semi-fluorinated bilayer graphene is anisotropic for the polarization vector on the basal plane of graphene and a red shift occurs in the [010]polarization, which makes the peak at the low-frequency region located within visible light. This investigation is useful to design polarization-dependence optoelectronic devices.     

Characterizing silicon intercalated graphene grown epitaxially on Ir films by atomic force microscopy

An efficient method based on atomic force microscopy(AFM) has been developed to characterize silicon intercalated graphene grown on single crystalline Ir(111) thin films. By combining analyses of the phase image, force curves,and friction–force mapping, acquired by AFM, the locations and coverages of graphene and silicon oxide can be well distinguished. We can also demonstrate that silicon atoms have been successfully intercalated between graphene and the substrate. Our method gives an efficient and simple way to characterize graphene samples with interacted atoms and is very helpful for future applications of graphene-based devices in the modern microelectronic industry, where AFM is already widely used.     

Molecular dynamics study of temperature-dependent ripples in monolayer and bilayer graphene on 6H—SiC surfaces

Using classical molecular dynamics and a simulated annealing technique,we show that microscopic corrugations occur in monolayer and bilayer graphene on 6H-SiC substrates.From an analysis of the atomic configurations,two types of microscopic corrugations are identified,namely periodic ripples at room temperature and random ripples at high temperature.Two different kinds of ripple morphologies,each with a periodic structure,occur in the monolayer graphene due to the existence of a coincidence lattice between graphene and the SiC terminated surface(Si-or C-terminated surface).The effect of temperature on microscopic ripple morphology is shown through analysing the roughness of the graphene.A temperature-dependent multiple bonding conjugation is also shown by the broad distribution of the carbon-carbon bond length and the bond angle in the rippled graphene on the SiC surface.These results provide atomic-level information about the rippled graphene layers on the two polar faces of the 6H-SiC substrate,which is useful not only for a better understanding of the stability and structural properties of graphene,but also for the study of the electronic properties of graphene-based devices.     

Electronic and transport properties of V-shaped defect zigzag MoS_2 nanoribbons

Based on the nonequilibrium Green＇s function （NEGF） in combination with density functional theory （DFT） calcu- lations, we study the electronic structures and transport properties of zigzag MoS2 nanoribbons （ZMNRs） with V-shaped vacancy defects on the edge. The vacancy formation energy results show that the zigzag vacancy is easier to create on the edge of ZMNR than the armchair vacancy. Both of the defects can make the electronic band structures of ZMNRs change from metal to semiconductor. The calculations of electronic transport properties depict that the currents drop off clearly and rectification ratios increase in the defected systems. These effects would open up possibilities for their applications in novel nanoelectronic devices.     

Electronic structures and coronene on Ru（0001）： vibrational properties of first-principles study

We calculate the configurations,electronic structures,vibrational properties at the coronene/Ru(0001) interface,and adsorption of a single Pt atom on coronene/Ru(0001) based on density functional theory calculations.The geometric structures and electronic structures of the coronene on Ru(0001) are compared with those of the graphene/Ru(0001).The results show that the coronene/Ru(0001) can be a simplified model system used to describe the interaction between graphene and ruthenium.Further calculations of the vibrational properties of coronene molecule adsorbed on Ru(0001) suggest that the phonon properties of differently corrugated regions of graphene on Ru(0001) are different.This model system is also used to investigate the selective adsorption of Pt atoms on graphene/Ru(0001).The configurations of Pt on coronene/Ru(0001) with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru(0001).This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru(0001) substrate.     

Electronic structures and optical properties of TiO2:Improved density-functional-theory investigation

TiO2 has been recently used to realize high-temperature ferromagnetic semiconductors.In fact,it has been widely used for a long time as white pigment and sunscreen because of its whiteness,high refractive index,and excellent optical properties.However,its electronic structures and the related properties have not been satisfactorily understood.Here,we use Tran and Blaha＇s modified Becke-Johnson（TB-mBJ） exchange potential（plus a local density approximation correlation potential） within the density functional theory to investigate electronic structures and optical properties of rutile and anatase TiO2.Our comparative calculations show that the energy gaps obtained from mBJ method agree better with the experimental results than that obtained from local density approximation（LDA） and generalized gradient approximation（GGA）,in contrast with substantially overestimated values from many-body perturbation（GW） calculations.As for optical dielectric functions（both real and imaginary parts）,refractive index,and extinction coefficients as functions of photon energy,our mBJ calculated results are in excellent agreement with the experimental curves.Our further analysis reveals that these excellent improvements are achieved because mBJ potential describes accurately the energy levels of Ti 3d states.These results should be helpful to understand the high temperature ferromagnetism in doped TiO2.This approach can be used as a standard to understand electronic structures and the related properties of such materials as TiO2.     

Excited State Properties of Fluorine-Substituted Hexabenzocoronene： A Quantum-Chemical Characterization

The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 （2005） 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied with quantum chemistry method as well as the transition and the charge difference densities. The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. The calculated transition energies and oscillator strengths are consistent with the experimental data, and the theoretical results of transition and charge difference densities are valuable to understanding the excited state properties of the fluorine-substituted hexabenzocoronene.     

Electronic and magnetic properties of CrI_3 nanoribbons and nanotubes

CrI_3 in two-dimensional(2D) forms has been attracting much attention lately due to its novel magnetic properties at atomic large scale.The size and edge tuning of electronic and magnetic properties for 2D materials has been a promising way to broaden or even enhance their utility, as the case with nanoribbons/nanotubes in graphene, black phosphorus, and transition metal dichalcogenides.Here we studied the CrI_3 nanoribbon(NR) and nanotube(NT) systematically to seek the possible size and edge control of the electronic and magnetic properties.We find that ferromagnetic ordering is stable in all the NR and NT structures of interest.An enhancement of the Curie temperature T_C can be expected when the structure goes to NR or NT from its 2D counterpart.The energy difference between the FM and AFM states can be even improved by up to 3–4 times in a zigzag nanoribbon(ZZNR), largely because of the electronic instability arising from a large density of states of iodine-5p orbitals at E_F.In NT structures, shrinking the tube size harvests an enhancement of spin moment by up to 4%, due to the reduced crystal-field gap and the re-balance between the spin majority and minority populations.     

Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H₂O molecules accumulated in the vicinity as recently reported by Na {\it et al.} [\wx{Nanotechnology}{18} 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H₂O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H₂O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H₂O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.