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Introducing sp3 bonds in carbon nanotubes can significantly modify their electronic properties but need high pressure at room temperature. Here we show by molecular dynamics simulations that sp2 to sp3 bond transition can be realized through bending manipulation at the buckling location, resembling that of nanoindented carbon nanostructures but with more convenient operation technique. The capability of sp3 bond formation is sensitive to the thickness and diameter of the carbon nanotubes. This bending induced sp3 structures can serve as tunneling junction for electrons, thus bending manipulation could be a route to tailoring nanocircuits. [ABSTRACT FROM AUTHOR]

Tunable electromagnetic properties of pristine two-dimensional boron phosphide (h-BP) nanosheet and its semihydrogenated structure were studied by density functional theory computations. In sharp contrast to previously reported tensile strain-induced red shift in two-dimensional semiconductors, the direct gap of h-BP undergoes blue shift under biaxial tensile strain. Once semihydrogenated, the h-BP not only transform from the nonmagnetic semiconductor into metal which is spin-resolved but also exhibits linear response between the magnetic moment and biaxial strain with a slope up to 0.005 iB/1%. These findings provide a simple and effective route to tune the electronic and magnetic properties of μ-BP nanostructures in a wide range and should inspire experimental enthusiasm. [ABSTRACT FROM AUTHOR]

We show by density functional theory calculations that asymmetric hetero-stacking of Bi2Te3/Sb2Te3 films can modulate the topological surface states. Due to the structure inversion asymmetry, an intrinsic Rashba-like splitting of the conical surface bands is aroused. While such splitting in homogeneous Bi2Te3-class topological insulators can be realized in films with more than three quintuple layers under external electric fields, the hetero-stacking breaks the limit of thickness for preserving the topological nature into the thinnest two quintuple layers. These results indicate that the hetero-stacking can serve as an efficient strategy for spin-resolved band engineering of topological insulators. [ABSTRACT FROM AUTHOR]

In sharp contrast to the prevailing view that electric fields promote water freezing, here we show by molecular dynamics simulations that monolayer ice confined between two parallel plates can melt into liquid water under a perpendicularly applied electric field. The melting temperature of the monolayer ice decreases with the increasing strength of the external field due to the field-induced disruption of the water-wall interaction induced well-ordered network of the hydrogen bond. This electromelting process should add an important new ingredient to the physics of water. [ABSTRACT FROM AUTHOR]

We report molecular dynamics simulations of structural and mechanical properties of partially unzipped carbon nanotubes. Our results show that in the absence of edge passivation, partially unzipped carbon nanotubes are unstable with rising temperature depending on the geometry of cutting. When the length-to-width ratio of the graphene segment is not sufficiently large, the dangling bonds at the cutting front tend to reconnect to each other and form back to carbon nanotube structure; otherwise the structures roll up at the graphene end due to the competition of bending stiffness between longitudinal direction and transverse direction. When the graphene edges are hydrogen saturated, the self-healing behavior is suppressed. Tensile tests show that partially unzipped carbon nanotubes exhibit brittle fracture behavior, with a Young's modulus around 700 GPa, which is comparable to that of carbon nanotubes and graphene. [ABSTRACT FROM AUTHOR]

We find through first-principles calculations that fluorine atoms topologically adsorbed on boron nitride nanotubes induce long-ranged ferromagnetic spin ordenng along the tube, offering strong spin polarization around the Fermi level. The spin polarization and magnetic moment increase significantly with decreasing tube radius, even giving rise to half-metal when the tube diameter is reduced to 3.3 Å, while in a flat boron nitride sheet with the same topological fluorine arrangement the magnetic moment nearly disappears. This radius-dependent behavior is then developed into a local curvature modulation procedure to efficiently enhance or quench the ferromagnetic ordering, which enables the F-BNNTs to function as piezomagnetic nanotubes. These findings suggest a new route to facilitate the design of tunable spin devices. [ABSTRACT FROM AUTHOR]

The interlayer energy between two circular graphene sheets of nanometer scale, which is curved into cylindrical shape with different curvature radius, is investigated by a molecular force field based on a registry-dependent interlayer interaction potential. It is found that there is a special interlayer stacking angle near which the interlayer energy is significantly lower. This interlayer energy-minimum stacking registry angle shifts away from the original Bernal (AB) stacking orientation when the curvature radius of curved graphene sheets is less than 20 nm, and increases with decreasing curvature radius beyond this point. The stability of interlayer energy-minimum stacking of the curved graphene sheets decreases with decreasing curvature radius. [ABSTRACT FROM AUTHOR]

The group velocities of longitudinal and flexural wave propagations in single- and multi-walled carbon nanotubes are studied in the frame of continuum mechanics. The dispersion relations between the group velocity and the wavenumber for flexural and longitudinal waves, described by a beam model and a cylindrical shell model, are established for both single- and multi-walled carbon nanotubes. The effect of microstructures in carbon nanotubes on the wave dispersion is revealed through the non-local elastic models of a beam and a cylindrical shell, including the second-order gradient of strain and a parameter of microstructure. It is shown that the microstructures in the carbon nanotubes play an important role in the dispersion of both longitudinal and flexural waves. In addition, the non-local elastic models predict that the cut-off wavenumber of the dispersion relation between the group velocity and the wavenumber is approximately 2×1010m−1 for the longitudinal and flexural wave propagations in both single- and multi-walled carbon nanotubes. This may explain why the direct molecular dynamics simulation cannot give a proper dispersion relation between the phase velocity and the wavenumber when the wavenumber approaches approximately 2×1010m−1, much lower than the cut-off wavenumber for the dispersion relation between the phase velocity and the wavenumber predicted by continuum mechanics. [ABSTRACT FROM AUTHOR]

Nickel alumina nanotubes templated by dodecylsulfate assemblies have been successfully synthesized for the first time using a sonochemical process. These nanotubes were characterized by scanning electron microscope (SEM), a transmission electron microscope (TEM), X-ray diffraction (XRD). The formation mechanism of these nanotubes is also discussed. They were also calcined to study the change of the nanostructure morphology with the temperature. It was found that the nanotubes transformed from short nanotubes into dendritic structures of aggregations of nanoparticles into monodisperse nanoparticles, and these nanostructures hold high specific surface area. [ABSTRACT FROM AUTHOR]

Domain switch, phase transition and electrochemical mechanisms introduced traditional smart materials to various technologies such as piezoelectric ceramics, shape memory alloys and elastor/polymer used in actuators, sensors, etc. From the studies on carbon nanotues, graphite and other nanoscaled materials, we show that due to the quantum effect induced response at atomic or molecular level, all matters in this scale would exhibit intelligent behaviors, and buildings based on this are expected to construct nanointelligent systems which can be believed to improve the current technologies. [ABSTRACT FROM AUTHOR]

Molecular dynamics (MD) was used to study the behaviors of single-walled carbon nanotubes (CNTs) immersed in ethanol liquid (suspension) when assembling tangled and bulky CNTs into a well-controlled fashion. The ends of the CNTs were modified with carboxyl groups in advance, and then were put into different electric field to analyses the motion process of the assemblage. We found that CNTs moved to the cathode quickly and aligned parallel to the orientation of the direct current electric field. [ABSTRACT FROM AUTHOR]

Large deformation behavior and post-buckling modes of single-walled carbon nanotubes are studied numerically by using traditional continuum shell theory and eigenvalue buckling methodology with elasticity parameters obtained by atomistic methods incorporated. Comparison with molecular mechanics and an atomistic-based continuum membrane method shows that the continuum shell theory is convenient and efficient in predicting the post-buckling behavior of the nanotubes subjected to axial compression, torsion and bend loads, providing that the elasticity parameters of the tube are obtained from atomistic theoiy. Higher-order buckling modes, which are difficult to be obtained by molecular mechanics, have analyzed as well. [ABSTRACT FROM AUTHOR]

We show by first-principles calculations that the electronic properties of zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of zigzag chains across their width adsorbed perpendicularly to the Si dimer rows possess an energy gap, while wider Z-GNRs are metallic due to width-dependent interface hybridization. The Z-GNRs can be metastably adsorbed parallel to the Si dimer rows, but show uniform metallic nature independent of ribbon width due to adsorption-induced dangling-bond states on the Si surface. [ABSTRACT FROM AUTHOR]

By semiempirical molecular dynamics simulations and ab initio total energy calculations, the freestanding (3,0) boron nitride nanotube (BNNT) with a diameter of 2.7 Å is expected to be stable well over room temperature with remarkably higher stability than the experimentally reported (2,2) carbon nanotube. We elucidate the underlying physics by examining the variation in surface dipole and charge reordering driven by geometrical relaxation. In addition, the (3,0) BNNT can become globally stable when encapsulated in a larger BNNT. [ABSTRACT FROM AUTHOR]

Our first-principles calculations reveal surprisingly high sensitivity of the field-induced energy gap of bilayer graphene to changes in its interlayer spacing. Small adjustments in the interlayer spacing near its equilibrium value produce large modulations in the gap over a wide range of field strength. We elucidate the mechanism for the extremely effective gap tuning by examining the interlayer charge redistribution driven by the coupled electric field and nanomechanical effect. [ABSTRACT FROM AUTHOR]

The size dependence of the piezoelectricity in ZnO nanofilms is investigated using ab initio density-functional theory calculations. The effective piezoelectric constant of ZnO nanofilms increases monotonically with increasing film thickness in the nanoscale simulated in the present work, and surprisingly, exceeds that of the bulk ZnO when the thickness is greater than 2.4 nm. The enhancement over the bulk value reaches 11% when the film thickness is 2.9 nm. [ABSTRACT FROM AUTHOR]

The effect of axial electrostrictive deformation on the electronic properties of single walled carbon nanotubes (SWCNTs) is studied by the density functional theory. We find that the band structures of SWCNTs change in electric fields, and the change can be significantly enhanced by the electrostrictive deformation. The polarization of the orbital charge densities and the variation of the dipole moment are also enhanced by the electrostriction. The influence of chirality and size effect on these properties are also analyzed. [ABSTRACT FROM AUTHOR]

Uniformly cold-compressed nanographite sheets in diamond anvil cells (DAC) are found to transform from soft into hard phase at about 17 GPa using molecular dynamics simulations. The hard phase can reach the compressive strength of about 150 GPa. Finite element analyses show that high stress concentrations occur along the boundary of interface on the diamond-anvil culets contacted with the nanographite sheets. The concentrated compressive stress can exceed the strength of diamond in a ring region with the width about 0.2 μm, when the average pressure in the graphite sample is 17 GPa as in [W. L. Mao et al., Science 302, 425 (2003)]. Within the narrow ring, superhard carbon phase can be formed from the nanographite sheets, which leads to cracking of the DAC near the contact edge. [ABSTRACT FROM AUTHOR]

Hydrovoltaic technology has achieved notable breakthroughs in electric output via using the moving boundary of electric double layer, but the output voltage induced by droplets is saturated around 350 volts, and the underlying mechanism remains to be further clarified. Here, we show that fallingwater droplets can stably spark an unprecedented voltage up to 1200 volts within microseconds that they contact an electrode placed on top of an electret surface, approaching the theoretical upper limit. This sparking potential can be explained and described by a comprehensive model considering thewater-electrode contact dynamics from both the macroscale droplet spreading and the microscale electric double layer formation, as well as the presence of a circuit capacitance. It is demonstrated that a droplet-induced electric spark is sufficient to directly ionize gas at atmospheric pressure and split water into hydrogen and oxygen, showing wide application potential in fields of green energy and intelligence. [ABSTRACT FROM AUTHOR]

Regulating the motion of nanoscale objects on a solid surface is vital for a broad range of technologies such as nanotechnology, biotechnology, and mechanotechnology. In spite of impressive advances achieved in the field, there is still a lack of a robust mechanism which can operate under a wide range of situations and in a controllable manner. Here, we report a mechanism capable of controllably driving directed motion of any nanoobjects (e.g., nanoparticles, biomolecules, etc.) in both solid and liquid forms. We show via molecular dynamics simulations that a nanoobject would move preferentially away from the fluctuating region of an underlying substrate, a phenomenon termed fluctuotaxis--for which the driving force originates from the difference in atomic fluctuations of the substrate behind and ahead of the object. In particular, we find that the driving force can depend quadratically on both the amplitude and frequency of the substrate and can thus be tuned flexibly. The proposed driving mechanism provides a robust and controllable way for nanoscale mass delivery and has potential in various applications including nanomotors, molecular machines, etc. [ABSTRACT FROM AUTHOR]

The article presents a study of the energetically favored chiral configurations of two neighboring tubes in a multiwalled carbon nanotube (MWNT) by extensive calculations for the energy differences in different MWNT models. The lowest energy for MWNTs with a large inner diameter are given by nearly identical chiralities. The layer by layer growth process of a MWNT is influenced by the energy difference.

Axial deformation of boron nitride nanotubes (BNNTs) induced by an external electric field is studied by density functional theory. It is found that the field-induced deformation can reach 1% at a field strength of around 10 V nm[?]1 due to both the converse piezoelectric effect and the electrostrictive effect. This deformation is about nine times larger than that of traditional piezoceramics and can be enhanced with increasing length or decreasing diameter of the BNNTs. The corresponding volumetric work capacity is calculated to be two orders of magnitude higher than those of traditional piezoceramics. [ABSTRACT FROM AUTHOR]

We report a systematic investigation of the charging effect on hydrogen molecule chemisorption on (3, 3), (5, 5), (5, 0), and (8, 0) carbon nanotubes by first-principles calculations. The influence of injected charge on the chemisorption energy barriers is found to be sensitive to the nanotube diameter and chirality. The calculated results also indicate that electron injection is more effective in lowering the energy barrier for armchair carbon nanotubes while hole injection is more effective for zigzag nanotubes. The origin of these interesting trends and systematics can be understood by a close examination of the underlying electronic structure and the electron transfer between the hydrogen molecules and the nanotubes. [ABSTRACT FROM AUTHOR]

We show by molecular dynamics and first principle calculations that a water chain confined in carbon nanotubes can self-adjust into regular oscillation with remarkably lower entropy from random thermal motion with higher entropy at room temperature. The turning between the two phases is triggered by the water orientation fluttering into or from the energy optimum configuration of the chain. The findings are expected to be helpful in creation of self-sustaining nanoelectromechanical systems driven by ambient energy. [ABSTRACT FROM AUTHOR]

Cubic boron nitride (c-BN) possesses a number of extreme properties rivaling or surpassing those of diamond. Especially, owing to the high chemical stability, c-BN is desired for fabricating electronic devices that can stand up to harsh environments. However, realization of c-BN-based functional devices is still a challenging task due largely to the subtlety in the preparation of high-quality c-BN films with uniform thickness and controllable properties. Here, we present a simple synthetic strategy by surface fluorination of few-layered hexagonal boron nitride (h-BN) sheets to produce thermodynamically favorable F-terminated c-BN nanofilms with an embedded N-N bond layer and strong inbuilt electric polarization. Due to these specific features, the fluorinated c-BN nanofilms have controllable band gap by thickness or inbuilt and applied electric fields. Especially, the produced nanofilms can be tuned into substantial ferromagnetism through electron doping within a reasonable level. The electron-doping-induced deformation ratio of the c-BN nanofilms is found to be 1 order of magnitude higher than those of carbon nanotubes and graphene. At sufficient high doping levels, the nanofilm can be cleaved peculiarly along the N-N bond layer into diamond-like BN films. As the proposed synthesis strategy of the fluorinated c-BN nanofilms is well within the reach of current technologies, our results represent an extremely cost-effective approach for producing high-quality c-BN nanofilms with tunable electronic, magnetic, and electromechanical properties for versatile applications. [ABSTRACT FROM AUTHOR]

Uniform single-crystalline pearl-necklace-shaped PbTe nanowires with an average diameter of about 30 nm, smaller than its average excitonic Bohr radius of 46 nm, were successfully synthesized by a hydrothermal process using tellurium nanowires as templates and Pb(NO 3) 2as a precursor at a molar ratio of 1:1. It is shown that the reaction temperature, duration, and concentration of Pb(NO 3) 2play important roles in the formation of the PbTe nanowires. The growth process of the pearl-necklace-shaped PbTe nanowires can be reasonably explained by an oriented attachment mechanism. Thermoelectric transport measurement indicates that the film composed of the obtained PbTe nanowires has a Seebeck coefficient of about 307 μV/K, up to about 16% higher than that of the state-of-the-art bulk PbTe at room temperature. The synthetic route can be applied to obtain other low-dimensional semiconducting telluride nanostructures and optimization of the thermoelectric properties through nanowire alignment and doping may lead to practical applications. [ABSTRACT FROM AUTHOR]

Structures with notches have a tendency to develop critical crack growth because of the stress concentration. The strength of the structures with stress gradient usually shows strong three-dimensional (3D) effects even under in-plane loading. The commonly two-dimensional (2D) models for fracture assessments of bodies with notches and cracks may lead to inaccurate predictions when in-plane loading is applied to certain 3D geometries. In the paper, the recent researches on the 3D effects of stress concentrations at notches and 3D stress fields of cracks are summarized. A new concept of equivalent thickness of the point on the crack front line is proposed based on the detailed analyses of the 3D out-of-plane stress fields of cracks, and then new empirical formulae of the 3D out-of-plane stress constraint factor T z of I–II mixed-mode cracks are obtained by use of the equivalent thickness. Combining the T z with the in-plane constraint parameters T or Q, the 3D multi-parameter descriptions of the stress field in front of various types of cracks using K– T z, J– T z, K– T– T z and J– Q– T z combination can be formulated. [ABSTRACT FROM AUTHOR]

The article presents a study on a torsional balance array on a chip with high sensitivity level enabled by carbon nanotube and graphene. It discusses the uses of the torsion balance, design of the torsion balance, fabrication of the torsion balance array and the implication of the study for analyzing fundamental interactions up to zeptonewton.

We show by first-principles calculations that H-terminated armchair BC2N nanoribbons (a-BC2NNRs) have exceptional electronic and magnetic properties. In particular, a-BC2NNRs with the B and N atoms uncoordinated can be either p- or n-doped semiconductors, and the wide ones own spontaneous magnetization. It is shown that the magnetism is induced by the localization of acceptor or donor levels from unpaired B or N atoms, and the magnetic moment increases with further increasing ribbon width. The a-BC2NNRs with B and N atoms coordinated have band gaps decreasing with increasing ribbon width. [ABSTRACT FROM AUTHOR]

Gallium arsenide (GaAs) is the most widely used second-generation semiconductor with a direct band gap, and it is being increasingly used as nanofilms. However, the magnetic properties of GaAs nanofilms have never been studied. Here we find by comprehensive density-functional-theory calculations that GaAs nanofilms cleaved along the ⟨111⟩ and ⟨100⟩ directions become intrinsically metallic films with strong surface magnetism and the magnetoelectric effect. Surface magnetism and electrical conductivity are realized via a combined effect of charge transfer induced by spontaneous electric polarization through the film thickness and spin-polarized surface states. The surface magnetism of ⟨111⟩ nanofilms can be significantly and linearly tuned by a vertically applied electric field, endowing the nanofilms with unexpectedly high magnetoelectric coefficients, which are tens of times higher than those of ferromagnetic metals and transition-metal oxides. [ABSTRACT FROM AUTHOR]

Charge doping would inevitably induce strain, which can significantly influence device performance but cannot be directly predicted by classical mechanical laws. Here we present a set of equations of states for deformable cubic crystals subjected to charge doping by introducing the quantum electronic stress at fixed lattice as equivalent mechanical pressure into the classical hydrostatic pressure-vs-deformation equations. The equations are proved to be efficient for all the cubic crystals considered in this work (diamond, Si, Ge, GaAs, Al, and ZrO2) by first-principles calculations. The proposed method and presented equations should pave a convenient way to predict doping effects on device performance. [ABSTRACT FROM AUTHOR]

Understanding the mechanical behaviors of van der Waals heterogeneous 2D materials is important for their actual applications. Our extensive first-principles calculations and continuum mechanical modeling on the wrinkling of MoSe2/WSe2 heterobilayers caused by compression reveal that the bending stiffness of MoSe2/WSe2 wrinkles strongly depend on the wrinkle structures, which first increase and then decrease with increasing the compressive strain. The bending stiffness of MoSe2/WSe2 wrinkles could be effectively mediated and tuned by adjusting the wrinkle geometry and size. The underlying mechanisms are elucidated by the differences in electronic structures and bonding states at the top, middle and bottom parts of the wrinkles, and the relevance of the changes of bond lengths to flexural deformation. Our results suggest a feasible way to develop flexible devices and nanoelectromechanical systems by utilizing the correlation and coupling between the mechanical and electronic properties in MoSe2/WSe2 wrinkles. [ABSTRACT FROM AUTHOR]

Wrinkle engineering is an important pathway to develop novel functional devices of two-dimensional materials. By combining first-principles calculations and continuum mechanics modelling, we have investigated the wrinkling of few-layer graphene and hexagonal boron nitride (hBN) and provide a way to estimate their bending stiffness. For few-layer wrinkles under the same strain, the magnitude of structural deformation of each constituent layer gradually decreases from bottom to top layers, while interlayer interaction increases with increasing layer number. Comparing with monolayer wrinkles, the electronic properties of few-layer wrinkles are more sensitive to bending deformation as mechanical and electronic coupling induce charge redistribution at the wrinkles, making few-layer graphene and hBN wrinkles suitable for electromechanical system application. [ABSTRACT FROM AUTHOR]

The emergence and maintenance of cooperative behavior is a fascinating topic in evolutionary biology and social science. The public goods game (PGG) is a paradigm for exploring cooperative behavior. In PGG, the total resulting payoff is divided equally among all participants. This feature still leads to the dominance of defection without substantially magnifying the public good by a multiplying factor. Much effort has been made to explain the evolution of cooperative strategies, including a recent model in which only a portion of the total benefit is shared by all the players through introducing a new strategy named persistent cooperation. A persistent cooperator is a contributor who is willing to pay a second cost to retrieve the remaining portion of the payoff contributed by themselves. In a previous study, this model was analyzed in the framework of well-mixed populations. This paper focuses on discussing the persistent cooperation in lattice-structured populations. The evolutionary dynamics of the structured populations consisting of three types of competing players (pure cooperators, defectors, and persistent cooperators) are revealed by theoretical analysis and numerical simulations. In particular, the approximate expressions of fixation probabilities for strategies are derived on one-dimensional lattices. The phase diagrams of stationary states, and the evolution of frequencies and spatial patterns for strategies are illustrated on both one-dimensional and square lattices by simulations. Our results are consistent with the general observation that, at least in most situations, a structured population facilitates the evolution of cooperation. Specifically, here we find that the existence of persistent cooperators greatly suppresses the spreading of defectors under more relaxed conditions in structured populations compared to that obtained in well-mixed populations. [ABSTRACT FROM AUTHOR]

The magnetic proximity effect between the topological insulator (TI) and ferromagnetic insulator (FMI) is considered to have great potential in spintronics. However, a complete determination of interfacial magnetic structure has been highly challenging. We theoretically investigate the interlayer exchange coupling of two FMIs separated by a TI thin film, and show that the particular electronic states of the TI contributing to the proximity effect can be directly identified through the coupling behavior between two FMIs, together with a tunability of the coupling constant. Such an FMI/TI/FMI structure not only serves as a platform to clarify the magnetic structure of the FMI/TI interface, but also provides insights in designing the magnetic storage devices with ultrafast response. [ABSTRACT FROM AUTHOR]

As the Poisson effect formulates, lateral strains in a material can be caused by a uniaxial stress in the perpendicular direction, but no net lateral strain should be induced in a thin homogeneous elastic plate subjected to a pure bending load. Here, we demonstrated by ab initio simulations that significant exotic lateral strains can be induced by pure bending in two-dimensional crystals, in which the lateral components of chemical bonds can respond to bending curvature directly. The bending Poisson ratio, defined as the ratio of lateral strain to the curvature, is a function of curvature depending on chemical constitution, bonding structure, and atomic interaction of the crystal, and is anisotropic. [ABSTRACT FROM AUTHOR]

Inspired by rich physics and functionalities of graphenes, scientists have taken an intensive interest in two-dimensional (2D) crystals of h-BN (analogue of graphite, so-called “white” graphite). Recent calculations have predicted the exciting potentials of BN nanoribbons in spintronics due to tunable magnetic and electrical properties; however no experimental evidence has been provided since fabrication of such ribbons remains a challenge. Here, we show that few- and single-layered BN nanoribbons, mostly terminated with zigzag edges, can be produced under unwrapping multiwalled BN nanotubes through plasma etching. The interesting stepwise unwrapping and intermediate states were observed and analyzed. Opposed to insulating primal tubes, the nanoribbons become semiconducting due to doping-like conducting edge states and vacancy defects, as revealed by structural analyses and ab initio simulations. This study paves the way for BN nanoribbon production and usage as functional semiconductors with a wide range of applications in optoelectronics and spintronics. [ABSTRACT FROM AUTHOR]

By using controlled SPM manipulation, carbon nanotubes have been continuously bent into a series of increasing angles, and two distinct buckling modes corresponding to “abrupt” and “gradual” buckle formation were observed through recording the height increment at the bend site during the loading process. Molecular dynamics simulation also found the two buckling modes in different types of carbon nanotubes, and their atomistic mechanism was revealed. Finally, the dependence of the critical buckling condition on diameters of carbon nanotubes was tentatively studied. [ABSTRACT FROM AUTHOR]

We find experimentally that gas-flow-induced voltage in monolayer graphene is more than twenty times of that in bulk graphite. Examination over samples with sheet resistances ranging from 307 to 1600 Ω/sq shows that the induced voltage increases with the electric resistance and can be further improved by controlling the quality and doping level of graphene. The induced voltage is nearly independent of the substrate materials and can be well explained by the interplay of Bernoulli's principle and the carrier density dependent Seebeck coefficient. The results demonstrate that graphene has great potential for flow sensors and energy conversion devices. [ABSTRACT FROM AUTHOR]

We predict by first-principles calculations a spontaneous charge carrier separation mechanism in pristine [0001]-oriented ZnO nanowires. We find that the shrinking strain induced by surface reconstruction causes electrons and holes to separate and move toward the core and surface region, respectively. Such separation can be enhanced by axially applied tensile strain as a result of the enhancement of surface strain induced by the Poisson effect, and be suppressed by compressive axial strain. Similar carrier separations are found in IIB-sulfides. This intrinsic charge separation and tensile strain induced enhancement are expected to shed light on solar cell designs. [ABSTRACT FROM AUTHOR]

Compared with MoS2 and WS2, selenide analogs have narrower band gaps and higher electron mobilities, which make them more applicable to real electrical devices. In addition, few-layer metal selenides have higher electrical conductivity, carrier mobility and light absorption than the corresponding monolayers. However, the large-scale and high-quality growth of few-layer metal selenides remains a significant challenge. Here, we develop a facile method to grow large-area and highly crystalline few-layer MoSe2 by directly selenizing the Mo foil surface at 550 °C within 60 min under ambient pressure. The atomic layers were controllably grown with thicknesses between 3.4 and 6 nm, which just met the thickness range required for high-performance electrical devices. Furthermore, we fabricated a vertical p–n junction photodetector composed of few-layer MoSe2 and p-type silicon, achieving photoresponsivity higher by two orders of magnitude than that of the reported monolayer counterpart. This technique provides a feasible approach towards preparing other 2D transition metal dichalcogendes for device applications. [ABSTRACT FROM AUTHOR]