Impact of Nb vacancies and p-type doping of the NbCoSn–NbCoSb half-Heusler thermoelectrics
文献信息
Daniella A. Ferluccio, Ronald I. Smith, Jim Buckman, Jan-Willem G. Bos
The half-Heuslers NbCoSn and NbCoSb have promising thermoelectric properties. Here, an investigation of the NbCo1+ySn1−zSbz (y = 0, 0.05; 0 ≤ z ≤ 1) solid-solution is presented. In addition, the p-type doping of NbCoSn using Ti and Zr substitution is investigated. Rietveld analysis reveals the gradual creation of Nb vacancies to compensate for the n-type doping caused by the substitution of Sb in NbCoSn. This leads to a similar valence electron count (∼18.25) for the NbCo1+ySn1−zSbz samples (z > 0). Mass fluctuation disorder due to the Nb vacancies strongly decreases the lattice thermal conductivity from 10 W m−1 K−1 (z = 0) to 4.5 W m−1 K−1 (z = 0.5, 1). This is accompanied by a transition to degenerate semiconducting behaviour leading to large power factors, S2/ρ = 2.5–3 mW m−1 K−2 and figures of merit, ZT = 0.25–0.33 at 773 K. Ti and Zr can be used to achieve positive Seebeck values, e.g. S = +150 μV K−1 for 20% Zr at 773 K. However, the electrical resistivity, ρ323K = 27–35 mΩ cm, remains too large for these materials to be considered useful p-type materials.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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