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Register a new userThermoelectric Properties of Nanoscale three dimensional Si Phononic Crystal
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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.
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Thermoelectric device is a promising next-generation energy solution owing to its capability to transform waste heat into useful electric energy, which can be realized in materials with high elec- tric conductivities and low thermal conductivities. A recently synthesized silicon allotrope of Si$_{24}$ features highly anisotropic crystal structure with nanometre-sized regular pores. Here, based on first-principles study without any empirical parameter, we show that the slightly doped Si$_{24}$ can pro- vide an order-of-magnitude enhanced thermoelectric figure of merit at room temperature, compared with the cubic diamond phase of silicon. We ascribe the enhancement to the intrinsic nanostructure formed by the nanopore array, which effectively hinders heat conduction while electric conductivity is maintained. This can be a viable option to enhance the thermoelectric figure of merit without further forming an extrinsic nanostructure. In addition, we propose a practical strategy to further diminish the thermal conductivity without affecting electric conductivity by confining rattling guest atoms in the pores.
Dirac semimetals, the materials featured with discrete linearly crossing points (called Dirac points) between four bands, are critical states of topologically distinct phases. Such gapless topological states have been accomplished by a band-inversion mechanism, in which the Dirac points can be annihilated pairwise by perturbations without changing the symmetry of the system. Here, we report an experimental observation of Dirac points that are enforced completely by the crystal symmetry, using a nonsymmorphic three-dimensional phononic crystal. Intriguingly, our Dirac phononic crystal hosts four spiral topological surface states, in which the surface states of opposite helicities intersect gaplessly along certain momentum lines, as confirmed by our further surface measurements. The novel Dirac system may release new opportunities for studying the elusive (pseudo)relativistic physics, and also offer a unique prototype platform for acoustic applications.
We analyze the anisotropic electrical and thermal transport measurements in single crystals of In2Te5 belonging to monoclinic space group C12 c1 with the temperature gradient applied parallel and perpendicular to the crystallographic c-axis of the crystals. The thermal conductivity along the c-axis thermal conductivity parallel was found to smaller by a factor of 2 compared to the thermal conductivity along the direction perpendicular to the c-axis over the entire temperature range. In contrast, the Seebeck coefficient along the c-axis parallel was found to be higher than its value along the direction perpendicular to the c-axis. At room temperature, the figure of merit ZT parallel is found to be 4 times larger as compared to the figure of merit ZT perpendicular.
In-plane thermal conduction and phonon transport in both single-crystalline and polycrystalline Si two-dimensional phononic crystal (PnC) nanostructures were investigated at room temperature. The impact of phononic patterning on thermal conductivity was larger in polycrystalline Si PnCs than in single-crystalline Si PnCs. The difference in the impact is attributed to the difference in the thermal phonon mean free path (MFP) distribution induced by grain boundary scattering in the two materials. Grain size analysis and numerical simulation using the Monte Carlo technique indicate that grain boundaries and phononic patterning are efficient phonon scattering mechanisms for different MFP length scales. This multiscale phonon blocking structure covers a large part of the broad distribution of thermal phonon MFPs and thus efficiently reduces thermal conduction.
The finite size and interface effects on equilibrium crystal shape (ECS) have been investigated for the case of a surface free energy density including step stiffness and inverse-square step-step interactions. Explicitly including the curvature of a crystallite leads to an extra boundary condition in the solution of the crystal shape, yielding a family of crystal shapes, governed by a shape parameter c. The total crystallite free energy, including interface energy, is minimized for c=0, yielding in all cases the traditional PT shape (z x3/2). Solutions of the crystal shape for c≠0 are presented and discussed in the context of meta-stable states due to the energy barrier for nucleation. Explicit scaled relationships for the ECS and meta-stable states in terms of the measurable step parameters and the interfacial energy are presented.
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