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Bing-Lin Gu

Publications and source records attributed to Bing-Lin Gu.

At least 37 records · Page 2Linked to original sources
arXiv2009

Intrinsic anisotropy of thermal conductance in graphene nanoribbons

Thermal conductance of graphene nanoribbons (GNRs) with the width varying from 0.5 to 35 nm is systematically investigated using nonequilibrium Green's function method. Anisotropic thermal conductance is observed with the room temperature thermal conductance of zigzag GNRs up to ~ 30% larger than that of armchair GNRs. At room temperature, the anisotropy is found to disappear until the width is larger than 100 nm. This intrinsic anisotropy originate from different boundary condition at ribbon edges, and can be used to tune thermal conductance, which have important implications for the applications of GNRs in nanoelectronics and thermoelectricity.

cond-mat.mes-hall↗
arXiv2008

Nonequilibrium Green's function method for phonon-phonon interaction and ballistic-diffusive thermal transport

Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from the retarded self-energy. The lowest order NEGF provides the same phonon lifetime as Fermi's golden rule. Thermal conductance is predicted by the Landauer formula with a phenomenological transmission function. The main advantage of our method is that it covers both ballistic and diffusive limits and thermal conductance of different system sizes can be easily obtained once the mode-dependent phonon mean free path is calculated by NEGF. As an illustration, the method is applied to two one-dimensional atom chain models (the FPU-βmodel and the ϕ^4 model) with an additional harmonic on-site potential. The obtained thermal conductance is compared with that from a quasi-classical molecular dynamics method. The harmonic on-site potential is shown to remove the divergence of thermal conductivity in the FPU-βmodel.

cond-mat.mes-hall↗
arXiv2008

Prediction of Half Metallicity along the Edge of Boron Nitride Zigzag Nanoribbons

First-principles calculations reveal half metallicity in zigzag boron nitride (BN) nanoribbons (ZBNNRs). When the B edge, but not the N edge, of the ZBNNR is passivated, despite being a pure $sp$-electron system, the ribbon shows a giant spin splitting. The electrons at the Fermi level are 100% spin polarized with a half-metal gap of 0.38 eV and its conductivity is dominated by metallic single-spin states. The two states across at the Dirac point have different molecular origins, which signals a switch of carrier velocity. The ZBNNR should be a good potential candidate for widegap spintronics.

cond-mat.mtrl-sci↗
arXiv2008

Adsorption of gas molecules on graphene nanoribbons and its implication for nano-scale molecule sensor

We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band structures are obtained. We find that the electronic and transport properties of the GNR with armchair-shaped edges are sensitive to the adsorption of NH3 and the system exhibits n type semiconducting behavior after NH3 adsorption. Other gas molecules have little effect on modifying the conductance of GNRs. Quantum transport calculations further indicate that NH3 molecules can be detected out of these gas molecules by GNR based sensor.

cond-mat.mtrl-sci↗
arXiv2008

Suppression of spin-polarization in graphene nanoribbon by edge defect and impurity

We investigate the effect of edge defects (vacancies) and impurities (substitutional dopants) on the robustness of spin-polarization in graphene nanoribbons (GNRs) with zigzag edges, using density-functional-theory calculations. We found that the stability of the spin state and its magnetic moments decrease continuously with increasing concentration of defects or impurities. The system generally becomes non-magnetic at the concentration of one edge defect (impurity) per 10 angstrom. The spin suppression is shown to be caused by reduction and removal of edge states at the Fermi energy. Our analysis implies an important criterion on the GNR samples for spintronics applications.

cond-mat.mtrl-sci↗
arXiv2007

Making a field effect transistor on a single graphene nanoribbon by selective doping

Using first-principle electronic structure calculations, we show a metal- semiconductor transition of a metallic graphene nanoribbon with zigzag edges induced by substitutional doping of Nitrogen or Boron atoms at the edges. A field effect transistor consisting of a metal-semiconductor-metal junction can then be constructed by selective doping of the ribbon edges. The current-voltage characteristics of such a prototype device is determined by the first-principle quantum transport calculations.

cond-mat.mtrl-sci↗
arXiv2005

Modulating transmission properties of nanoscale transistors by dipole effects near contacts

We theoretically demonstrate that a dipole layer on the electrode can modulate the transmission properties of nanoscale devices by influencing the contact properties, through first principles simulations on carbon nanotube based field effect transistors. The dipole layer is realized by potassium adsorption on Au electrodes, which shifts the electrostatic potential at the near contact region significantly. The dipoles parallel to the direction of the bias voltage may act as a supplement to the effect of gate voltages, while the perpendicular dipoles may modify the interface barrier of the contacts.

cond-mat.mtrl-sci↗
arXiv2004

Unusual vortex structure in ultrathin Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_3$ films

Using a first-principles-based approach, we determine the ferroelectric pattern in PbZr$_{0.5}$Ti$_{0.5}$O$_3$ ultrathin film. It is found that vortex stripes are formed in the system and they are responsible for the 180$^\circ$ domains observed. When a local external field is exerted, the vortex stripe transforms into the vortex loop structure, which leads to the formation of a smaller domain with the polarization antiparallel to the field in the center of the field region. This may provide a convenient way to manipulate nanodomains in thin films.

cond-mat.mtrl-sci↗
arXiv2004

Ferroelectricity in Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ thin films: critical thickness and 180$^\circ$ stripe domains

The ferroelectric properties of disorder Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ thin films are investigated with Monte Carlo simulations on the basis of a first-principles-derived Hamitonian. It is found that there exists a critical thickness of about three unit cells ($\sim$12 Å) below which the ferroelectricity disappears under the condition that the in-plane polarizations are suppressed by sufficient clamping effect. Above the critical thickness, periodic $180^{\circ}$ stripe domains with out-of-plane polarizations are formed in the systems in order to minimize the energy of the depolarizaing field. The stripe period increases with increasing film thickness. The microscopic mechanism responsible for these phenomena is discussed.

cond-mat.mtrl-sci↗
arXiv2004

Structural Trends Interpretation of the Metal-to-Semiconductor Transition in Deformed Carbon Nanotubes

Two mechanisms that drive metal-to-semiconductor transitions in single-walled carbon nanotubes are theoretically analyzed through a simple tight-binding model. By considering simple structural trends, the results demonstrate that metal-to-semiconductor transitions can be induced more readily in metallic zigzag nanotubes than in armchair nanotubes. Furthermore, it is shown that both mechanisms have the effect of making the two originally equivalent sublattices physically distinguishable.

cond-mat.mtrl-sci↗
arXiv2003

Effects of Finite Deformed Length in Carbon Nanotubes

The effect of finite deformed length is demonstrated by squashing an armchair (10,10) single-walled carbon nanotube with two finite tips. Only when the deformed length is long enough, an effectual metal-semiconductor-metal heterojunction can be formed in the metallic tube. The effect of finite deformed length is explained by the quantum tunnelling effect. Furthermore, some conceptual designs of nanoscale devices are proposed from the metal-semiconductor-metal heterojunction.

cond-mat.mtrl-sci↗
arXiv2003

Metal-to-semiconductor transition in squashed armchair carbon nanotubes

We investigate electronic transport properties of the squashed armchair carbon nanotubes, using tight-binding molecular dynamics and Green's function method. We demonstrate a metal-to-semiconductor transistion while squashing the nanotubes and a general mechanism for such transistion. It is the distinction of the two sublattices in the nanotube that opens an energy gap near the Fermi energy. We show that the transition has to be achieved by a combined effect of breaking of mirror symmetry and bond formation between the flattened faces in the squashed nanotubes.

cond-mat.mtrl-sci↗
arXiv2002

Spin tunneling properties in mesoscopic magnets: effects of a magnetic field

The tunneling of a giant spin at excited levels is studied theoretically in mesoscopic magnets with a magnetic field at an arbitrary angle in the easy plane. Different structures of the tunneling barriers can be generated by the magnetocrystalline anisotropy, the magnitude and the orientation of the field. By calculating the nonvacuum instanton solution explicitly, we obtain the tunnel splittings and the tunneling rates for different angle ranges of the external magnetic field ($θ_{H}=π/2$ and $π/2<θ_{H}<π$). The temperature dependences of the decay rates are clearly shown for each case. It is found that the tunneling rate and the crossover temperature depend on the orientation of the external magnetic field. This feature can be tested with the use of existing experimental techniques.

cond-mat.mes-hall↗
arXiv2001

Spin-phase interference, coherent superposition, and quantum tunneling at excited levels in nano-antiferromagnets

The spin-phase interference effects are studied analytically in resonant quantum tunneling of the Néel vector between degenerate excited levels in nanometer-scale single-domain antiferromagnets in the absence of an external magnetic field. We consider a model for mesoscopic antiferromagnets with uncompensated excess spins for the more general structure of magnetic anisotropy, such as biaxial, trigonal, tetragonal and hexagonal crystal symmetry. This study provides a nontrivial generalization of the Kramers degeneracy for double-well system to coherently spin tunneling at ground states as well as low-lying excited states in AFM system with $m$-fold rotational symmetry around the $\hat{z}$ axis. The energy level spectrum and the thermodynamic properties of magnetic tunneling states are found to depend significantly on the parity of the excess spins at sufficiently low temperatures. Possible relevance to experiments is also discussed.

cond-mat.stat-mech↗
arXiv2001

Soft modes in two- and eight-direction order-disorder ferroelectrics

The soft modes in the two- and eight-direction order-disorder ferroelectrics are calculated under the mean-field approximation. We find that the conventional method of the pseudospin model to calculate the soft-mode frequency is incorrect, and present a valid modified method. It is demonstrated that the conventional method does not show the soft-mode frequency going to zero at a critical temperature in the presence of random internal fields, while the frequency calculated by our modified method goes to zero in random fields at a critical temperature. In the eight-direction ferroelectrics, the soft-mode frequency decreases to zero at the first-order phase transition temperature though the symmetry has been destroyed at high temperatures under an external field. The promotion effect of random fields on the phase transition is testified by the calculation results of the soft modes in the paraelectric phase.

cond-mat.mtrl-sci↗
arXiv2001

Proportion of frozen local polarization in relaxor ferroelectrics

A Landau-type phenomenological cluster theory was presented to model the freezing process of local polarization in relaxors. Based on the theory, the proportion of frozen polarization in Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ (PMNT) was calculated from the experiment of dielectric nonlinearity. The local polarization was shown to freeze continuously in a cooling process. The amount of frozen polarization increases with increasing the measuring frequency.

cond-mat.mtrl-sci↗
arXiv2001

Stochastic resonance induced by random fields in ferroelectrics

We propose a mechanism of stochastic resonance induced by spatial noise (electric random fields) in ferroelectrics. The calculations demonstrate the characteristic of the stochastic resonance: certain random field can increase the susceptibility, the phonon occupancy, and the overcooled temperature. This mechanics of stochastic resonance may be general in other disordered systems.

cond-mat.stat-mech↗