Composition conserving defects and their influence on the electronic properties of thermoelectric TiNiSn
文献信息
K. Kirievsky, D. Fuks, Y. Gelbstein
Formation of composition conserving defects is an inherent feature that appears in compounds for thermoelectric applications during the processes of their fabrication. Different types of such defects including exchange antisite defects, Schottky defects, and triple-, quatro- and penta-defects in TiNiSn are considered. Density functional theory calculations of the energy of formation of these defects are carried out. It is demonstrated that their formation may lead to a significant decrease of the band gap (Eg), simultaneously causing a transformation to p-type or semi-metal conductivity in this material. The role of nanopores is discussed. It is shown that preparing nanoporous compounds may be an efficient way to create p-type TiNiSn, simultaneously decreasing the thermal conductivity and improving its thermoelectric parameters.
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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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