First principle study of the thermal conductance in graphene nanoribbon with vacancy and substitutional silicon defect

The thermal conductance in graphene nanoribbon with a vacancy or silicon point defect (substitution of C by Si atom) is investigated by non-equilibrium Green's function (NEGF) formalism combined with first-principle calculations density-functional theory with local density approximation. An efficient correction to the force constant matrix is presented to solve the conflict between the long-range character of the {\it ab initio} approach and the first-nearest-neighboring character of the NEGF scheme. In nanoribbon with a vacancy defect, the thermal conductance is very sensitive to the position of the vacancy defect. A vacancy defect situated at the center of the nanoribbon generates a saddle-like surface, which greatly reduces the thermal conductance by strong scattering to all phonon modes; while an edge vacancy defect only results in a further reconstruction of the edge and slightly reduces the thermal conductance. For the Si defect, the position of the defect plays no role for the value of the thermal conductance, since the defective region is limited within a narrow area around the defect center.Comment: accepted by AP

Phonon Modes in Single-Walled Molybdenum Disulphide (MoS2) Nanotubes: Lattice Dynamics Calculation and Molecular Dynamics Simulation

We study the phonon modes in single-walled MoS$_{2}$ nanotubes via the lattice dynamics calculation and molecular dynamics simulation. The phonon spectra for tubes of arbitrary chiralities are calculated from the dynamical matrix constructed by the combination of an empirical potential with the conserved helical quantum numbers $(\kappa, n)$. In particular, we show that the frequency ($\omega$) of the radial breathing mode is inversely proportional to the tube diameter ($d$) as $\omega=665.3/d$ {cm$^{-1}$}. The eigen vectors of the first twenty lowest-frequency phonon modes are illustrated. Based on these eigen vectors, we demonstrate that the radial breathing oscillation is disturbed by phonon modes of three-fold symmetry initially, and the tube is squashed by the modes of two-fold symmetry eventually. Our study provides fundamental knowledge for further investigations of the thermal and mechanical properties of the MoS$_{2}$ nanotubes.Comment: Nanotechnology, publishe

Modulation of Thermal Conductivity in Kinked Silicon Nanowires: Phonon Interchanging and Pinching Effects

We perform molecular dynamics simulations to investigate the reduction of the thermal conductivity by kinks in silicon nanowires. The reduction percentage can be as high as 70% at room temperature. The temperature dependence of the reduction is also calculated. By calculating phonon polarization vectors, two mechanisms are found to be responsible for the reduced thermal conductivity: (1) the interchanging effect between the longitudinal and transverse phonon modes and (2) the pinching effect, i.e a new type of localization, for the twisting and transverse phonon modes in the kinked silicon nanowires. Our work demonstrates that the phonon interchanging and pinching effects, induced by kinking, are brand new and effective ways in modulating heat transfer in nanowires, which enables the kinked silicon nanowires to be a promising candidate for thermoelectric materials.Comment: Nano. Lett. accepted (2013

Correlation effects for semiconducting single wall carbon nanotube: a density matrix renormalization group study

In this paper, we report the applicability of the density matrix renormalization group(DMRG) approach to the cylindrical single wall carbon nanotube (SWCN) for purpose of its correlation effect. By applying the DMRG approach to the $t$+$U$+$V$ model, with $t$ and $V$ being the hopping and Coulomb energies between the nearest neighboring sites, respectively, and $U$ the onsite Coulomb energy, we calculate the phase diagram for the SWCN with chiral numbers ($n_{1}=3, n_{2}=2$), which reflects the competition between the correlation energy $U$ and $V$. Within reasonable parameter ranges, we investigate possible correlated groundstates, the lowest excitations and the corresponding correlation functions in which the connection with the excitonic insulator is particularly addressed.Comment: 1 source files, 5 figure

Perturbative corrections to B→DB \to D form factors in QCD

We compute perturbative QCD corrections to $B \to D$ form factors at leading power in $\Lambda/m_b$, at large hadronic recoil, from the light-cone sum rules (LCSR) with $B$-meson distribution amplitudes in HQET. QCD factorization for the vacuum-to-$B$-meson correlation function with an interpolating current for the $D$-meson is demonstrated explicitly at one loop with the power counting scheme $m_c \sim {\cal O} \left (\sqrt{\Lambda \, m_b} \right )$. The jet functions encoding information of the hard-collinear dynamics in the above-mentioned correlation function are complicated by the appearance of an additional hard-collinear scale $m_c$, compared to the counterparts entering the factorization formula of the vacuum-to-$B$-meson correction function for the construction of $B \to \pi$ from factors. Inspecting the next-to-leading-logarithmic sum rules for the form factors of $B \to D \ell \nu$ indicates that perturbative corrections to the hard-collinear functions are more profound than that for the hard functions, with the default theory inputs, in the physical kinematic region. We further compute the subleading power correction induced by the three-particle quark-gluon distribution amplitudes of the $B$-meson at tree level employing the background gluon field approach. The LCSR predictions for the semileptonic $B \to D \ell \nu$ form factors are then extrapolated to the entire kinematic region with the $z$-series parametrization. Phenomenological implications of our determinations for the form factors $f_{BD}^{+, 0}(q^2)$ are explored by investigating the (differential) branching fractions and the $R(D)$ ratio of $B \to D \ell \nu$ and by determining the CKM matrix element $|V_{cb}|$ from the total decay rate of $B \to D \mu \nu_{\mu}$.Comment: 49 pages, 8 figures, version accepted for publication in JHE

QCD calculations of B→π,KB \to \pi, K form factors with higher-twist corrections

We update QCD calculations of $B \to \pi, K$ form factors at large hadronic recoil by including the subleading-power corrections from the higher-twist $B$-meson light-cone distribution amplitudes (LCDAs) up to the twist-six accuracy and the strange-quark mass effects at leading-power in $\Lambda/m_b$ from the twist-two $B$-meson LCDA $\phi_B^{+}(\omega, \mu)$. The higher-twist corrections from both the two-particle and three-particle $B$-meson LCDAs are computed from the light-cone QCD sum rules (LCSR) at tree level. In particular, we construct the local duality model for the twist-five and -six $B$-meson LCDAs, in agreement with the corresponding asymptotic behaviours at small quark and gluon momenta, employing the QCD sum rules in heavy quark effective theory at leading order in $\alpha_s$. The strange quark mass effects in semileptonic $B \to K$ form factors yield the leading-power contribution in the heavy quark expansion, consistent with the power-counting analysis in soft-collinear effective theory, and they are also computed from the LCSR approach due to the appearance of the rapidity singularities. We further explore the phenomenological aspects of the semileptonic $B \to \pi \ell \nu$ decays and the rare exclusive processes $B \to K \nu \nu$, including the determination of the CKM matrix element $|V_{ub}|$, the normalized differential $q^2$ distributions and precision observables defined by the ratios of branching fractions for the above-mentioned two channels in the same intervals of $q^2$.Comment: 36 pages, 9 figure