Abstract
In this study, the modulation doping strategy combined with atomic-scale engineering is applied to the Double half-Heusler (DHH) system. Thermoelectric properties of multi-principal-element alloy Ti2Zr2Hf2Nb2FexNi8−xSb8 are first improved through composition optimization and then modulation doping with nano-InSb. First-principles calculations indicate that strong phonon anharmonicity results in low intrinsic lattice thermal conductivity (κL). Synergistic high-mobility carrier injection and multiscale defects caused by lattice distortion, sluggish diffusion effect, and inhomogeneous doping decouple electron and phonon transport that extrinsically intensified phonon scattering and optimized carrier transport. Consequently, the ZTmax values of nano-InSb doped p-type (x = 5.6) and n-type (x = 2.4) samples are 0.6 and 0.36, respectively, which increased by 663 % and 350 %, compared with the InSb-free x = 5 sample. The corresponding κL near room temperature are as low as ∼2.7 and ∼2.3 W m−1 K−1, respectively. Furthermore, the p-type composition exhibits a relatively high power factor (∼2 mW m−1 K−2), and the n-type samples show negligible bipolar effects at high temperatures. This work provides a novel strategy for the optimization of thermoelectric properties in DHH compounds.
Published Version
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