First-principles studies of BN sheets with absorbed transition metal single atoms or dimers: stabilities, electronic structures, and magnetic properties

BN sheets with absorbed transition metal (TM) single atoms, including Fe, Co, and Ni, and their dimers have been investigated by using a first-principles method within the generalized gradient approximation. All of the TM atoms studied are found to be chemically adsorbed on BN sheets. Upon adsorption, the binding energies of the Fe and Co single atoms are modest and almost independent of the adsorption sites, indicating the high mobility of the adatoms and isolated particles to be easily formed on the surface. However, Ni atoms are found to bind tightly to BN sheets and may adopt a layer-by-layer growth mode. The Fe, Co, and Ni dimers tend to lie (nearly) perpendicular to the BN plane. Due to the wide band gap of the pure BN sheet, the electronic structures of the BN sheets with TM adatoms are determined primarily by the distribution of TM electronic states around the Fermi level. Very interesting spin gapless semiconductors or half-metals can be obtained in the studied systems. The magnetism of the TM atoms is preserved well on the BN sheet, very close to that of the corresponding free atoms and often weakly dependent on the adsorption sites. The present results indicate that BN sheets with adsorbed TM atoms have potential applications in fields such as spintronics and magnetic data storage due to the special spin-polarized electronic structures and magnetic properties they possess.     

Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions

x C_yN_z nanotubes and related heterojunctions have been studied using both ab initio and semi-empirical approaches. Pure BN nanotubes present a very stable quasiparticle band gap around 5.5–6.0 eV independent of the tube radius and helicity. The bottom of the conduction bands is controlled by a nearly-free-electronn state localized inside the nanotube, suggesting interesting properties under doping. In the case of nanotubes with BC₂N stoichiometry, we show that in the thermodynamic limit the system is driven towards segregation of pure C and BN sections. This demixing significantly affects the electronic properties of such materials. The same process of segregation into BC₃ islands is evidenced in the case of B-doped carbon nanotubes. These spontaneous segregation processes lead to the formation of quantum dots or nanotube heterojunctions. In particular, C/BN superlattices or isolated junctions have been investigated as specific examples of the wide variety of electronic devices that can be realized using such nanotubes. Received: 27 November 1998 / Accepted: 14 December 1998     

Magnetic properties of the semifluorinated and semihydrogenated 2D sheets of group-IV and III-V binary compounds

By performing first-principles calculations, the intriguing electronic and magnetic properties of the semidecorated sheets of group-IV and III-V binary compounds are investigated. Our results indicate that the semifluorinated and semihydrogenated ab (ab = SiC, GeC, SnC, BN, AlN, and GaN) sheets exhibit diverse electronic and magnetic properties. Accordingly, the electronic and magnetic properties of the semidecorated sheets can be precisely modulated by controlling the adsorbed atoms on the a sites. Further, the preference of ferromagnetic or antiferromagnetic coupling can be attributed to the combined effects of both through-bond spin polarization and p-p direct interaction for the semidecorated ab sheets.     

Spin-polarized zero-energy states in BN/C core–shell quantum dots

Boron-nitride (BN) domains in graphene or graphene domains in BN monolayer offer additional freedoms for tuning the electronic properties of these BN/C nanostructures, which is quite crucial for the applications in nanoscale devices. Based on first-principles calculations combined with a simple Hubbard model, we show that the electron zero-energy states (ZESs) of BN/graphene core–shell quantum dots (QDs) in triangular shapes can be well tuned by varying the size and topology of each domain. The net spin of the systems is dominated by the graphene segment which can be described by a Lieb?s theorem. We also demonstrated that a π-electron Hubbard model within a mean-field approximation is implementable in dealing with the electron spin-polarization of BN/C hetero-structured graphene-like materials. This provides an efficient theoretical approach for the BN/C systems where electron spin-polarization is involved.     

Boron-nitride and boron-carbonitride nanotubes: synthesis,characterization and theory

We present in this review a joint experimental and theoretical overview of the synthesis techniques and properties of boron-nitride (BN) and boron-carbonitride (BCN) nanotubes. While their tubular structure is similar to that of their carbon analogues, we show that their electronic properties are significantly different. BN tubes are wide band gap insulators while BCN systems can be semiconductors with a band gap in the visible range.     

Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs

Stable geometries, electronic structures, and magnetic properties of (8,0) and (4,4) single-walled BN nanotubes (BNNTs) doped with rare-earth (RE) atoms are investigated using the first-principles pseudopotential plane wave method with density functional theory (DFT). The results show that these RE atoms can be effectively doped in BNNTs with favorable energies. Because of the curvature effect, the values of binding energy for RE-atom–doped (4,4) BNNTs are larger than those of the same atoms on (8,0) BNNTs. Electron transfer between RE-5d, 6s, and B-2p, N-2p orbitals was also observed. Furthermore, electronic structures and magnetic properties of BNNTs can be modified by such doping. The results show that the adsorption of Ce, Pm, Sm, and Eu atoms can induce magnetization, while no magnetism is observed when BNNTs are doped with La. These results are useful for spintronics applications and for developing magnetic nanostructures.     

Electronic and optoelectronic nano-devices based on carbon nanotubes

The discovery and understanding of nanoscale phenomena and the assembly of nanostructures into different devices are among the most promising fields of material science research. In this scenario, carbon nanostructures have a special role since, in having only one chemical element, they allow physical properties to be calculated with high precision for comparison with experiment. Carbon nanostructures, and carbon nanotubes (CNTs) in particular, have such remarkable electronic and structural properties that they are used as active building blocks for a large variety of nanoscale devices. We review here the latest advances in research involving carbon nanotubes as active components in electronic and optoelectronic nano-devices. Opportunities for future research are also identified.     

Dimensionally,morphologically, and thermally induced phase transformations in boron-nitrogen nanowires

Structural, thermal, electronic, and energetic properties of cubic boron nitride (BN) nanowires are studied using the density-functional tight-binding method. The effect of the total or partial rearrangement of the cubic structure of nanowires into the hexagonal one depending on the size, morphology, and thermal treatment of the starting wire has been revealed. As distinct from the known homogeneous carbon diamond-like nanowires, stable BN nanowires are two-phase systems whose “shell” has a hexagonal structure and “core” has a cubic structure. The changes in the electronic properties of BN nanowires induced by their structural transformations are discussed. It is shown that boron-nitrogen nanowires can exhibit both semiconducting and metallic properties.     

Emergence of atypical properties in assembled graphene nanoribbons

Graphitic nanowiggles (GNWs) are periodic repetitions of nonaligned finite-sized graphitic nanoribbon domains seamlessly stitched together without structural defects. These complex nanostructures have been recently fabricated [Cai et al., Nature (London) 466, 470 (2010)] and are here predicted to possess unusual properties, such as tunable band gaps and versatile magnetic behaviors. We used first-principles theory to highlight the microscopic origins of the emerging electronic and magnetic properties of the main subclasses of GNWs. Our study establishes a road map for guiding the design and synthesis of specific GNWs for nanoelectronic, optoelectronic, and spintronic applications.     

Encapsulation of floating carbon nanotubes in SiO(2)

In many applications of carbon nanotubes (CNT), it is desirable to have them embedded in a dielectric such as SiO(2), without significantly impacting their electronic properties. Here we investigate the CNT-SiO(2) interface of an embedded CNT using first-principles calculations. We show that strong Si-O-C bonds form, suggesting the feasibility of SiO(2) deposition on CNTs. We further show that subsequent hydrogenation eliminates all the Si-O-C bonds, leading to floating CNTs with electronic properties very close to those of pristine CNTs in vacuum.     

STM/STS characterization of platinum silicide nanostructures grown on a Pt(1 1 1) surface

Formation of the platinum silicides nanostructures and their electronic properties have been studied using scanning tunneling microscopy and scanning tunneling spectroscopy. The investigated structures have been grown by solid state epitaxy upon deposition of the Si atoms (coverage about 0.2 ML) and sequential annealing at temperature range 600-1170 K. The formation of the Pt₂Si and PtSi islands was investigated until the Si atoms embedded into the Pt substrate at the 1170 K. The images of the silicides structures and Pt substrates with atomic resolution have been recorded. The evolution of the spectroscopic curves both for substrates and nanostructures, corresponding to the structural and sizes changes, have been shown.     

Ag nanostructures on Au(7 8 8): A self-assembled superlattice of metallic quantum resonators

We have studied by scanning tunneling microscopy (STM) the effect of the reconstruction of a stepped Au(1 1 1) surface on the growth of silver sub-monolayer deposition. For narrow terraces, the reconstruction is disturbed and its pattern changes, Ag growth is therefore influenced. Thus growth of Ag on Au(7 8 8) vicinal surface can be controlled and leads to the formation of a highly ordered superlattice of nanostructures. Moreover, we show by tunneling conductance images that Ag islands exhibit electronic confinement effects of the Shockley surface state. Due to the homogeneity of their shapes and sizes, all the nanostructures of the self-assembled superlattice should exhibit similar electronic properties.     

Electrically Controlled Dimensionality of Magnetic Systems in Organic Materials

Electrically controlling charge density in materials using electronic device structures shows various interesting phenomena, such as electrically induced ferromagnetism and superconductivity, owing to strong charge interactions. However, electrically controlled dimensionality of magnetic systems has not yet been fully investigated. Here we report electrically controlled magnetic interactions and dimensionality of magnetic systems in organic materials from a microscopic viewpoint, which were revealed by electron spin resonance (ESR) spectroscopy using ionic liquid-gated devices. The ESR investigation demonstrated that the magnetic systems’ dimensionality of electrically accumulated charges varied from zero dimensional to two dimensional in a regioregular polymer, regioregular poly(3-hexylthiophene) (RR-P3HT), by increasing charge densities. This phenomenon is in contrast to those in a small molecule pentacene and a regiorandom polymer, regiorandom poly(3-hexylthiophene) (RRa-P3HT), where it varied from zero to three dimensional when their charge densities increased. Moreover, the formation of the complete spinless states of electrically induced charges was observed. Our investigation demonstrates the novel magnetic systems based on electrically induced charges.     

Magnetic and electronic properties of zigzag BN nanoribbons with nonmetallic atom terminations: A first-principles study

The boron nitride (BN) nanosheet is an isostructural analog of graphene and can be viewed as the structure that C atoms in graphene are replaced with alternating B and N. The easily modulated band-gap of BN nanosheet by simply passivating its edge(s) makes it is promising for many potential applications in nanodevices and nanoelectronics. We further systematically theoretically study the magnetic and electronic properties of passivated-ZBNNR by nonmetallic atom(s), here. According to our calculations, all considered structures show magnetic feature, and the ZBNNRs can be metal or half-metal or semiconductor depending on the termination details. The great application-potential of the passivated-ZBNNRs is further confirmed based on our results.     

Size effect of half-metallic properties of BN/C hybrid nanoribbons

Based on the first-principle calculations performed by Vienna Ab initio simulation package (VASP), we report the size limitation of half-metallic properties in hybrid zigzag BCN nanoribbons. Both boron–carbon (B–C) and nitrogen–carbon (N–C) interfacial hybrid zigzag BCN nanoribbons are considered. We find that all hybrid systems establish antiferromagnetic ground states. Moreover their electronic properties are mainly determined by the carbon rather than boron nitride segments. Transitions between semiconductor, half-metal and metal can be realized in both systems as the width of the carbon segment increases. However, the half-metallic property can only exist in the systems for which the zigzag carbon chain is less than 6 and 9 for B–C and N–C interfacial systems, respectively. As long as the carbon segment is wider than the above sizes, the systems behave as metals. This effect derives from the electron or hole doping of carbon on the BN segment.     

Investigation of atomic structures of diamond-like amorphous carbon by electron energy loss spectroscopy

Research into amorphous carbon films has been developed to such an extent that the film property can be fine tuned to mimic that of the crystalline counterparts, be it diamond, graphite, or even fullerene-like. This flexibility makes such films ideal for a wide range of applications from anti-abrasive window coating to lubricating layers on the surface of magnetic hard-disk. Not only are their mechanical properties interesting, electrically the diamond-like amorphous carbon films are also easier to dope than crystalline diamond, making them potentially a better alternative to amorphous silicon for photovoltaic devices. We will show that electron energy loss spectroscopy, in particular the carbon 1s core absorption spectroscopy, has been instrumental in revealing the nature of the bonding between carbon atoms. Such information allows microstructure models to be developed for proper understanding of the observed properties and providing scientific basis for future improvement.     

60keV N2+轰击生成BN纳米结构

报道了N2+离子轰击BN固体样品过程中,弯折BN片纳米结构和笼状小BN分子的形成.高分辨透射电子显微分析表明,厚度小于13nm的BN片具有高度可弯折性,也观察到了一些直径为0.4—1.8nm,接近于B₁₂N₁₂, B₁₆ N₁₆和B₂₀₈N₂₀₈的8面体笼状物.基于束流-固体相互作用观点,讨论了这些BN纳米结构的形成原因.     

ARPES and STS investigation of noble metal Shockley states: Confinement in vicinal Au(1 1 1) surfaces and self-organized nanostructures

Spectroscopic effects associated with the superperiodic surface structure have been observed in Au(1 1 1) vicinal surfaces and nanostructured systems. In the vicinal Au(23 23 21) surface, high resolution angle resolved photoemission spectroscopy shows the opening of several gaps in the surface band structure, whereas scanning tunneling spectroscopy reveals the energy dependence of the electronic density. These combined spectroscopic data allow to determine the reconstruction potential by deducing their first Fourier components. We also demonstrate that due to the peculiar growth on this Au vicinal surface, we can obtain a self-assembled superlattice of triangular Ag islands. The high ordering of the nanostructures leads to homogenous electronic properties.     

离子辐照与碳纳米结构体的合成

阐述了在离子辐照下生成各种碳纳米结构体研究的发展现状,探讨了相应的生长机制和一些相变机理 ,提出了一些有待解决的问题 ,并对其发展方向作了展望. The synthesis of carbon nanostructures, such as fullerenes, nanotubes, onions and diamond, by using ion irradiation, has been reviewed and the growth mechanisms of these carbon nanostructures as well as their phase transitions are simply discussed. It shows that high density plasma engendered by ion irradiation plays an important role in the growing of carbon nanostructures. In addition, it indicates that ion irradiation, due to its great flexibility of experimental parameters, is enormously convenient in...