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Register a new userAtomic scale spectral control of thermal transport in phononic crystal superlattices
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We present experimental and theoretical investigations of phonon thermal transport in (LaMnO$_3$)$_m$/(SrMnO$_3$)$_n$ superlattices (LMO/SMO SLs) with the thickness of individual layers $m,n = 3 - 10;$ u.c. and the thickness ratio $m/n = 1, 2$. Optical transient thermal reflectivity measurements reveal a pronounced difference in the thermal conductivity between SLs with $m/n = 1$, and SLs with $m/n = 2$. State-of-the art electron microscopy techniques and ab-initio density functional calculations enables us to assign the origin of this difference to the absence ($m/n = 1$) or presence ($m/n = 2$) of spatially periodic, static oxygen octahedral rotation (OOR) inside the LMO layers. The experimental data analysis shows that the effective thermal conductance of the LMO/SMO interfaces strongly changes from $0.3$ GW/m$^2$K for $m/n = 2$ SLs with OOR to a surprisingly large value of $1.8$ GW/m$^2$K for $m/n = 1$ SLs without OOR. An instructive lattice dynamical model rationalizes our experimental findings as a result of coherent phonon transmission for $m/n = 1$ versus coherent phonon blocking in SLs with $m/n = 2$. We briefly discuss the possibilities to exploit these results for atomic-scale engineering of a crystalline phonon insulator. The thermal resistivity of this proposal for a thermal metamaterial surpasses the amorphous limit, although phonons still propagate coherently.
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We studied the thermal conductivity of graphene phononic crystal (GPnC), also named as graphene nanomesh, by molecular dynamics simulations. The dependences of thermal conductivity of GPnCs on both length and temperature are investigated. It is found that the thermal conductivity of GPnCs is significantly lower than that of graphene and can be efficiently tuned by changing the porosity and period length. For example, the ratio of thermal conductivity of GPnC to thermal conductivity of graphene can be changed from 0.1 to 0.01 when the porosity is changed from about 21% to 65%. The phonon participation ratio spectra reveal that more phonon modes are localized in GPnCs with larger porosity. Our results suggest that creating GPnCs is a valuable method to efficiently manipulate the thermal conductivity of graphene.
We reveal that phononic thermal transport in graphene is not immune to grain boundaries (GBs) aligned along the direction of the temperature gradient. Non-equilibrium molecular dynamics simulations uncover a large reduction in the phononic thermal conductivity ($kappa_p$) along linear ultra-narrow GBs comprising periodically-repeating pentagon-heptagon dislocations. Greens function calculations and spectral energy density analysis indicate that $kappa_p$ is the complex manifestation of the periodic strain field, which behaves as a reflective diffraction grating with both diffuse and specular phonon reflections, and represents a source of anharmonic phonon-phonon scattering. Our findings provide new insights into the integrity of the phononic thermal transport in GB graphene.
The thermoelectric properties of n type nanoscale three dimensional (3D) Si phononic crystals (PnCs) with spherical pores are studied. Density functional theory and Boltzmann transport equation under the relaxation time approximation are applied to study the electronic transport coefficients, electrical conductivity, Seebeck coefficient and electronic thermal conductivity. We found that the electronic transport coefficients in 3D Si PnC at room temperature (300 K) change very little compared with that of Si, for example, electrical conductivity and electronic thermal conductivity is decreased by 0.26 to 0.41 and 0.39 to 0.55 depending on carrier concentration, respectively, and the Seebeck coefficient is similar to that of bulk Si. However, the lattice thermal conductivity of 3D Si PnCs with spherical pores is decreased by a factor of 500 calculated by molecular dynamics methods, leading to the ZT of 0.76, which is about 30 times of that of porous Si. This work indicates that 3D Si PnC is a promising candidate for high efficiency thermoelectric materials.
Nanometre-scale pores and capillaries have long been studied because of their importance in many natural phenomena and their use in numerous applications. A more recent development is the ability to fabricate artificial capillaries with nanometre dimensions, which has enabled new research on molecular transport and led to the emergence of nanofluidics. But surface roughness in particular makes it challenging to produce capillaries with precisely controlled dimensions at this spatial scale. Here we report the fabrication of narrow and smooth capillaries through van der Waals assembly, with atomically flat sheets at the top and bottom separated by spacers made of two-dimensional crystals with a precisely controlled number of layers. We use graphene and its multilayers as archetypal two-dimensional materials to demonstrate this technology, which produces structures that can be viewed as if individual atomic planes had been removed from a bulk crystal to leave behind flat voids of a height chosen with atomic-scale precision. Water transport through the channels, ranging in height from one to several dozen atomic planes, is characterized by unexpectedly fast flow (up to 1 metre per second) that we attribute to high capillary pressures (about 1,000 bar) and large slip lengths. For channels that accommodate only a few layers of water, the flow exhibits a marked enhancement that we associate with an increased structural order in nanoconfined water. Our work opens up an avenue to making capillaries and cavities with sizes tunable to {aa}ngstrom precision, and with permeation properties further controlled through a wide choice of atomically flat materials available for channel walls.
Properties of electrons in superlattices (SLs) of a finite length are described using standing waves resulting from the fixed boundary conditions (FBCs) at both ends. These electron properties are compared with those predicted by the standard treatments using running waves (Bloch states) resulting from the cyclic boundary conditions (CBCs). It is shown that, while the total number of eigenenergies in a miniband is the same according to both treatments, the number of different energies is twice higher according to the FBCs. It is also shown that the wave vector values corresponding to the eigenenergies are spaced twice as densely for the FBCs as for the CBCs. The reason is that a running wave is characterized by a single value of wave vector k, while a standing wave in a finite SL is characterized by a pair of wavevectors +/- q. Using numerical solutions of the Schroedinger equation for an electron in an increasing number N of periodic quantum wells (beginning with N = 2) we investigate the birth of an energy miniband and of a Brillouin zone according to the two approaches. Using the Fourier transforms of the computed wave functions for a few quantum wells we follow the birth of electrons momentum. It turns out that the latter can be discerned already for a system of two wells. We show that the number of higher values of the wave vector q involved in an eigenenergy state is twice higher for a standing wave with FBCs than for a corresponding Bloch state. Experiments using photons and phonons are proposed to observe the described properties of electrons in finite superlattices.
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