Topological phase and thermoelectric properties of bialkali bismuthide compounds (Na,K)2RbBi from first-principles

We report the topological phase, thermal, and electrical properties of bialkali bismuthide compounds (Na,K)2RbBi, as yet hypothetical. The topological phase transitions of these compounds under hydrostatic pressure are investigated. The calculated topological surface states and Z2 topological index confirm the nontrivial topological phase. The electronic properties and transport coefficients are obtained using the density functional theory combined with the Boltzmann transport equation. The relaxation times are determined using the deformation potential theory to calculate the electronic thermal and electrical conductivity. The calculated mode Grüneisen parameters are substantial, indicating strong anharmonic acoustic phonons scattering, which results in an exceptionally low lattice thermal conductivity. These compounds also have a favorable thermoelectric power factor leading to a relatively flat p-type figure-of-merit over a broad temperature range. Furthermore, the mechanical properties and phonon band dispersions show that these structures are mechanically and dynamically stable. Therefore, they offer excellent candidates for practical applications over a wide range of temperatures.

The Effects of Ba0.85Ca0.15Zr0.1Ti0.9O3 Addition on the Phase, Microstructure, and Thermoelectric Properties of Ca3Co4O9 Ceramics

In this work, the influences of Ba0.85Ca0.15Zr0.1Ti0.9O3 (BCZT) addition on phase, microstructure, and thermoelectric properties of Ca3Co4O9 (CCO) were investigated. (1-x)CCO-(x)BCZT ceramics where x = 0, 0.003, 0.005, and 0.010 were fabricated successfully via a conventional solid-state sintering at 1,223 K for 24 hrs. The substitution of BCZT introduced the chemical defects (V''Co, V'''Co, V''Ca) in CCO ceramic, which increased charge carrier concentration and enhanced the electrical conductivity. The presence of Co3+ improved the Seebeck coefficients of CCO ceramic. The thermal conductivity of CCO ceramic decreased when BCZT was added. The addition of BCZT at x = 0.010 promoted the highest thermoelectric power factor (PF~235 mW/mK2), and the highest figure of merit (ZT~0.5) at 800 K, which present this ceramic an alternative p-type oxide thermoelectric for a high-temperature thermoelectric device.

Preparation of n-type polyaniline/hexagonal boron nitride composites with a large thermoelectric power factor

In the present study, it was aimed to investigate the thermoelectric (TE) properties of polyaniline/hexagonal boron nitride (PANI/h-BN) composites. First, h-BN was synthesized from boric acid and urea. Then, PANI-HCl was synthesized by oxidative chemical polymerization. Finally, the composites were prepared using different weight ratios of h-BN. The composites were characterized using attenuated total reflection accessory attached Fourier-transform infrared spectroscopy, UV-vis spectroscopy, X-ray diffraction, and scanning electron microscopy/energy dispersive X-ray analyzer. TE investigation of the composites showed that the addition of h-BN significantly contributes to the TE properties of PANI-HCl. The addition of h-BN increased the power factor of PANI-HCl from 0.07 μWm−1K−2 to 143.05 μWm−1K−2. Furthermore, all the composites showed negative Seebeck coefficients which are the characteristics of n-type semiconductors.

Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers

In line for semiconducting electronic properties, we systematically scrutinize the likely to be grown half-Heusler compounds XTaZ (X = Pd, Pt and Z = Al, Ga, In) for their stability and thermoelectric properties. The energetically favored F-43m configuration of XTaZ alloys at equilibrium lattice constant is a promising non-magnetic semiconductor reflected from its total valence electron count (NV = 18) and electronic structure calculations. Alongside mechanical stability, the dynamic stability is guaranteed from lattice vibrations and the phonon studies. The energy gaps of these stable Ta-based materials with Z = Ga are estimated to reach as high as 0.46 eV when X = Pd and 0.95 eV when X = Pt; however, this feature is reduced when Z = Al/In and X = Pd/Pt, respectively. Lattice thermal conductivity calculations are achieved to predict the smallest room temperature value of KL = 33.6 W/K (PdTaGa) and 38.0 W/mK (for PtAlGa) among the proposed group of Heusler structures. In the end, we investigated the plausible thermoelectric performance of XTaZ alloys, which announces a comparable difference for the n-type and p-type doping regions. Among the six alloys, PtTaAl, PtTaGa and PtTaIn are predicted to be the most efficient materials where the power factor (PF) elevates up to ~ 90.5, 106.7, 106.5 mW/(K2m), respectively at 900 K; however the lower values are recorded for PdTaAl (~ 66.5), PdTaGa (~ 76.5) and PdTaIn (~ 73.4) alloys. While this reading unlocks avenues for additional assessment of this new class of Half Heuslers, the project approach used here is largely appropriate for possible collection of understandings to realize novel stable materials with potential high temperature applications.