arXiv subjects

Jian-Sheng Wang

Publications and source records attributed to Jian-Sheng Wang.

At least 109 records · Page 6Linked to original sources

arXiv2011

Topological effect on thermal conductivity in graphene

The topological effect on thermal conductivity is investigated through the comparison among graphene nanoribbons, carbon nanotubes and the Mobius-like graphene strips (MGS), by molecular dynamics simulation. It is found that the thermal conductivity of MGS is less than one half of that of graphene nanoribbons. The underlying mechanism whereby MGS acquire such low thermal conductivity may be attributable to the enhanced phonon-phonon scattering and localization property, which are induced by the nontrivial topology of Mobius strip. Moreover by counting in the dimensions of MGS, a lower length/width ratio reduces its thermal conductivity, as the phonon-phonon scattering and localization within might be further elevated.

cond-mat.mtrl-sci↗

arXiv2011

A universal exponential factor in the dimensional crossover from graphene to graphite

A universal exponential factor, $γ_{c}=π/2$, is disclosed for the dimensional crossover of few-layer graphene (FLG) from two-dimensional graphene to three-dimensional graphite. $γ_{c}$ is found by analyzing available experimental data on different properties of FLG with varying thickness. A theoretical study on the phonon spectrum of the vertical acoustic mode in FLG is carried out to further check this exponential factor $γ_{c}$. Interestingly, the same exponential factor appears in the dimensional crossover of the phonon mode. It turns out that the exponential factor $γ_{c}$ is related to the homogeneous Helmholtz-like molal equation in the mass transfer with a first order chemical reaction. The finding should provide valuable information for experimentalists and theorists in the future investigation on thickness dependent properties of FLG.

cond-mat.mtrl-sci↗

arXiv2011

A nonequilibrium Green's function study of thermoelectric properties in single-walled carbon nanotubes

The phonon and electron transport in single-walled carbon nanotubes (SWCNT) are investigated using the nonequilibrium Green's function approach. In zigzag SWCNT ($n$, 0) with $mod(n,3)\not=0$, the thermal conductance is mainly attributed to the phonon transport, while the electron only has few percentage contribution. The maximum value of the figure of merit ($ZT$) is about 0.2 in this type of SWCNT. The $ZT$ is considerably larger in narrower SWCNT because of enhanced Seebeck coefficient. $ZT$ is smaller in the armchair SWCNT, where Seebeck coefficient is small due to zero band gap. It is found that the cluster isotopic doping can reduce the phonon thermal conductance obviously and enhance the value of $ZT$. The uniaxial elongation and compress strain depresses phonons in whole frequency region, leading to the reduction of the phonon thermal conductance in whole temperature range. Interestingly, the elongation strain can affect the phonon transport more seriously than the compress strain, because the high frequency $G$ mode is completely filtered out under elongation strain $ε>0.05$. The strain also has important effect on the subband edges of the electron band structure by smoothing the steps in the electron transmission function. The $ZT$ is decreased by strain as the reduction in the electronic conductance overcomes the reduction in the thermal conductance.

cond-mat.mtrl-sci↗

arXiv2011

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.

cond-mat.mtrl-sci↗

arXiv2011

Minimum thermal conductance in graphene and boron nitride superlattice

The minimum thermal conductance versus supercell size ($d_{s}$) is revealed in graphene and boron nitride superlattice with $d_{s}$ far below the phonon mean free path. The minimum value is reached at a constant ratio of $d_{s}/L\approx 5%$, where $L$ is the total length of the superlattice; thus the minimum point of $d_{s}$ depends on $L$. The phenomenon is attributed to the localization property and the number of confined modes in the superlattice. With the increase of $d_{s}$, the localization of the confined mode is enhanced while the number of confined modes decreases, which directly results in the minimum thermal conductance.

cond-mat.mtrl-sci↗

arXiv2011

Molecular dynamics simulation for heat transport in thin diamond nanowires

The phonon thermal conductivity in diamond nanowires (DNW) is studied by molecular dynamics simulation. It is found that the thermal conductivity in narrower DNW is lower and does not show obvious temperature dependence; a very small value (about 2.0 W/m/K) of thermal conductivity is observed in ultra-narrow DNW, which may be of potential applications in thermoelectric devices. These two phenomena are probably due to the dominant surface effect and phonon confinement effect in narrow DNW. Our simulation reveals a high anisotropy in the heat transport of DNW. Specifically, the thermal conductivity in DNW along [110] growth direction is about five times larger than that of [100] and [111] growth directions. The anisotropy is believed to root in the anisotropic group velocity for acoustic phonon modes in DNW along three different growth directions.

cond-mat.mtrl-sci↗

arXiv2011

A theoretical study of thermal conductivity in single-walled boron nitride nanotubes

We perform a theoretical investigation on the thermal conductivity of single-walled boron nitride nanotubes (SWBNT) using the kinetic theory. By fitting to the phonon spectrum of boron nitride sheet, we develop an efficient and stable Tersoff-derived interatomic potential which is suitable for the study of heat transport in sp2 structures. We work out the selection rules for the three-phonon process with the help of the helical quantum numbers $(κ, n)$ attributed to the symmetry group (line group) of the SWBNT. Our calculation shows that the thermal conductivity $κ_{\rm ph}$ diverges with length as $κ_{\rm ph}\propto L^β$ with exponentially decaying $β(T)\propto e^{-T/T_{c}}$, which results from the competition between boundary scattering and three-phonon scattering for flexure modes. We find that the two flexure modes of the SWBNT make dominant contribution to the thermal conductivity, because their zero frequency locates at $κ=\pmα$ where $α$ is the rotational angle of the screw symmetry in SWBNT.

cond-mat.mtrl-sci↗

arXiv2011

Manipulation of heat current by the interface between graphene and white graphene

We investigate the heat current flowing across the interface between graphene and hexagonal boron nitride (so-called white graphene) using both molecular dynamics simulation and nonequilibrium Green's function approaches. These two distinct methods discover the same phenomena that the heat current is reduced linearly with increasing interface length, and the zigzag interface causes stronger reduction of heat current than the armchair interface. These phenomena are interpreted by both the lattice dynamics analysis and the transmission function explanation, which both reveal that the localized phonon modes at interfaces are responsible for the heat management. The room temperature interface thermal resistance is about $7\times10^{-10}$m$^{2}$K/W in zigzag interface and $3.5\times10^{-10}$m$^{2}$K/W in armchair interface, which directly results in stronger heat reduction in zigzag interface. Our theoretical results provide a specific route for experimentalists to control the heat transport in the graphene and hexagonal boron nitride compound through shaping the interface between these two materials.

cond-mat.mtrl-sci↗

arXiv2011

First-principles study of heat transport properties of graphene nanoribbons

We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair ribbons of comparable widths due to an anisotropy in phonon dispersion for graphene nanoribbons: low-frequency bands in zigzag ribbons are more dispersive than those in armchair ribbons. The edges with and without hydrogen-passivation modify the atomic structure and ultimately influence the phonon thermal transport differently for the two ribbon types.

cond-mat.mes-hall↗

arXiv2011

The phonon Hall effect: theory and application

We present a systematic theory of the phonon Hall effect in a ballistic crystal lattice system, and apply it on the kagome lattice which is ubiquitous in various real materials. By proposing a proper second quantization for the non-Hermite Hamiltonian in the polarization-vector space, we obtain a new heat current density operator with two separate contributions: the normal velocity responsible for the longitudinal phonon transport, and the anomalous velocity manifesting itself as the Hall effect of transverse phonon transport. As exemplified in kagome lattices, our theory predicts that the direction of Hall conductivity at low magnetic field can be reversed by tuning temperatures, which we hope can be verified by experiments in the future. Three phonon-Hall-conductivity singularities induced by phonon-band-topology change are discovered as well, which correspond to the degeneracies at three different symmetric center points, Γ, K, X, in the wave-vector space of the kagome lattice.

cond-mat.mtrl-sci↗

arXiv2011

Transient behavior of full counting statistics in thermal transport

The generating function of energy counting statistics is derived for phononic junction systems. It is expressed in terms of the contour-ordered self-energy of the lead with shifted arguments, $Σ^A(τ, τ') = Σ_L\bigl(τ+\hbar x(τ), τ' + \hbar x(τ')\bigr) - Σ_L(τ, τ')$, where $Σ_L(τ,τ')$ is the usual contour-ordered self-energy of the left lead. The cumulants of the energy transferred in a given time $t_M$ from the lead to the center is obtained by taking derivatives. A transient result of the first four cumulants of a graphene junction is presented. It is found that measurements cause the energy to flow into the lead.

cond-mat.stat-mech↗

arXiv2011

Geometrical effects on spin injection: 3D spin drift diffusion model

We discuss a three-dimensional (3D) spin drift diffusion (SDD) model to inject spin from a ferromagnet (FM) to a normal metal (N) or semiconductor (SC). Using this model we investigate the problem of spin injection into isotropic materials like GaAs and study the effect of FM contact area and SC thickness on spin injection. We find that in order to achieve detectable spin injection a small contact area or thick SC samples are essential for direct contact spin injection devices. We investigate the use of thin metal films (Cu) proposed by S.B. Kumar et al. and show that they are an excellent substitute for tunnelling barriers (TB) in the regime of small contact area. Since most tunnelling barriers are prone to pinhole defects, we study the effect of pinholes in AlO tunnelling barriers and show that the reduction in the spin-injection ratio ($γ$) is solely due to the effective area of the pinholes and there is no correlation between the number of pinholes and the spin injection ratio.

cond-mat.mes-hall↗

arXiv2011

Phonon Hall effect in ionic crystals in the presence of static magnetic field

We study phonon Hall effect (PHE) for ionic crystals in the presence of static magnetic field. Using Green-Kubo formula, we present an exact calculation of thermal conductivity tensor by considering both positive and negative frequency phonons. Numerical results are shown for some lattices such as hexagonal lattices, triangular lattices, and square lattices. We find that the PHE occurs on the nonmagnetic ionic crystal NaCl, although the magnitude is very small which is due to the tiny charge-to-mass ratio of the ions. The off-diagonal thermal conductivity is finite for nonzero magnetic field and changes sign for high value of magnetic field at high temperature. We also found that the off-diagonal thermal conductivity diverges as $\pm{1/T}$ at low temperature.

cond-mat.mes-hall↗

arXiv2011

Interfacial thermal transport in atomic junctions

We study ballistic interfacial thermal transport across atomic junctions. Exact expressions for phonon transmission coefficients are derived for thermal transport in one-junction and two-junction chains, and verified by numerical calculation based on a nonequilibrium Green's function method. For a single-junction case, we find that the phonon transmission coefficient typically decreases monotonically with increasing freqency. However, in the range between equal frequency spectrum and equal acoustic impedance, it increases first then decreases, which explains why the Kapitza resistance calculated from the acoustic mismatch model is far larger than the experimental values at low temperatures. The junction thermal conductance reaches a maximum when the interfacial coupling equals the harmonic average of the spring constants of the two semi-infinite chains. For three-dimensional junctions, in the weak coupling limit, we find that the conductance is proportional to the square of the interfacial coupling, while for intermediate coupling strength the conductance is approximately proportional to the interfacial coupling strength. For two-junction chains, the transmission coefficient oscillates with the frequency due to interference effects. The oscillations between the two envelop lines can be understood analytically, thus providing guidelines in designing phonon frequency filters.

cond-mat.mtrl-sci↗

arXiv2010

Topological Nature of the Phonon Hall Effect

We provide a topological understanding on phonon Hall effect in dielectrics with Raman spinphonon coupling. A general expression for phonon Hall conductivity is obtained in terms of the Berry curvature of band structures. We find a nonmonotonic behavior of phonon Hall conductivity as a function of magnetic field. Moreover, we observe a phase transition in phonon Hall effect, which corresponds to the sudden change of band topology, characterized by the altering of integer Chern numbers. This can be explained by touching and splitting of phonon bands.

cond-mat.mtrl-sci↗

arXiv2010

Tunable heat pump by modulating the coupling to the leads

We follow the nonequilibrium Green's function formalism to study time-dependent thermal transport in a linear chain system consisting of two semi-infinite leads connected together by a coupling that is harmonically modulated in time. The modulation is driven by an external agent that can absorb and emit energy. We determine the energy current flowing out of the leads exactly by solving numerically the Dyson equation for the contour-ordered Green's function. The amplitude of the modulated coupling is of the same order as the interparticle coupling within each lead. When the leads have the same temperature, our numerical results show that modulating the coupling between the leads may direct energy to either flow into the leads simultaneously or flow out of the leads simultaneously, depending on the values of the driving frequency and temperature. A special combination of values of the driving frequency and temperature exists wherein no net energy flows into or out of the leads, even for long times. When one of the leads is warmer than the other, net energy flows out of the warmer lead. For the cooler lead, however, the direction of the energy current flow depends on the values of the driving frequency and temperature. In addition, we find transient effects to become more pronounced for higher values of the driving frequency.

cond-mat.mes-hall↗

arXiv2010

Thermal contraction in silicon nanowires at low temperatures

The thermal expansion effect of silicon nanowires (SiNW) in [100], [110] and [111] directions with different sizes is theoretically investigated. At low temperatures, all SiNW studied exhibit thermal contraction effect due to the lowest energy of the bending vibration mode which has negative effect on the coefficient of thermal expansion (CTE). The CTE in [110] direction is distinctly larger than the other two growth directions because of the anisotropy of the bending mode in SiNW. Our study reveals that CTE decreases with an increase of the structure ratio $γ=length/diameter$, and is negative in whole temperature range with $γ=1.3$.

cond-mat.mtrl-sci↗

arXiv2010

Isotopic effects on the thermal conductivity of graphene nanoribbons: localization mechanism

Thermal conductivity of graphene nanoribbons (GNR) with length 106~Å and width 4.92~Å after isotopic doping is investigated by molecular dynamics with quantum correction. Two interesting phenomena are found: (1) isotopic doping reduces thermal conductivity effectively in low doping region, and the reduction slows down in high doping region; (2) thermal conductivity increases with increasing temperature in both pure and doped GNR; but the increasing behavior is much more slowly in the doped GNR than that in pure ones. Further studies reveal that the physics of these two phenomena is related to the localized phonon modes, whose number increases quickly (slowly) with increasing isotopic doping in low (high) isotopic doping region.

cond-mat.mtrl-sci↗