LaPtSb: a half-Heusler compound with high thermoelectric performance

Abstract

The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many typical half-Heusler compounds, the LaPtSb exhibits obviously larger power factor at room temperature, especially for the n-type system.Together with the very low lattice thermal conductivity, the thermoelectric figure of merit (ZT) of LaPtSb can be optimized to a record high value of 2.2 by fine tuning the carrier concentration.

Fiber‐Based Thermoelectric Generators: Materials, Device Structures, Fabrication, Characterization, and Applications

“…The thermal conductivity decreases due to the increase in phonon-scattering centres by arranging atoms in the interstitial voids of the crystal system. [50] The most common metal silicides are Mg 2 (Si, Sn)-based materials, which have an antifluorite crystal structure. [40] The thermal conductivity of CoSb 3 -based skutterudite was decreased by substituting Sb with As, due to impurity scattering and boundary scattering.…”

Synthesis and Thermoelectric Properties of Ni-Doped ZrCoSb Half-Heusler Compounds

“…Recently, half-Heusler compounds with chemical formula MAB (M = Ti, Zr, Nb, and Hf; A = Co., Ni, and Fe; B = Sn, Sb) and cubic MgAgAs structure (F-43m) have attracted considerable research interest due to their good mechanical strength, non-toxicity and high thermal stability [7][8][9]. Half-Heusler compounds with 18 valence electron count (VEC) per unit cell have been widely studied as one of the promising thermoelectric materials working in the middle temperature range due to their narrow bandgap and high Seebeck coefficients, such as MCoSb, MNiSn (M = Ti, Zr, Nb, and Hf), et al [10][11][12][13][14] Among these compounds with 18 VEC, MCoSb based half-Heusler compounds (M = Ti, Zr, Nb, and Hf) have been extensively investigated including the substituting at M, A or B sites and many studies have achieved high thermoelectric properties.…”

Ternary chalcogenides XGaS2 (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light

“…Moreover, larger differences between electron mobility and hole mobility suppress the recombination of the photogenerated pair and thereby enhance photocatalytic activity. According to the deformation potential (DP) theory proposed by Bardeen and Shockley, the carrier mobility of the considered structures can be calculated using the following equation: where e , k B , and T represent the electron charge, Boltzmann constant, and room temperature, respectively. Β = V 0 ( ∂ 2 Ε tot / ∂V 2 ) is the bulk modulus of the 3D system, whereas E tot and V 0 are the total energies and the equilibrium volume, respectively.…”

“…The red lines and the blue lines represent the E CBM and the E CBM , respectively. The redox potential of the water splitting reaction is also included the deformation potential (DP) theory proposed by Bardeen and Shockley, [53] the carrier mobility of the considered structures can be calculated using the following equation [54] :…”