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A2: Medium temperature materials

Advances in I-V-VI2 compounds and thermoelectric property mapping

Michele D. Nielsen1, Sunphil Kim1, Matthias Wuttig2, Felix Lange2, Joseph P. Heremans1,3
1Dept of Mechanical and Aerospace Engineering, Ohio State University, Columbus, OH, 2I. Physikalisches Institut (IA), RWTH Aachen University, Aachen, Germany, 3Dept of Physics, Ohio State University, Columbus, OH

Theoretical calculations [1] have revealed the presence marginally stable acoustic phonons which have extremely large Grünesien parameters which result in a strong anharmonicity in heat-carrying acoustic phonon branches of select rocksalt I-V-VI2. Here, we present a new simple method of predicting Grünesien parameters, using readily available information on the ionization and the hybridization of the chemical bonds involved which avoids extensive numerical simulations. We also address the limitations of the method. Additionally, we present current advances in understanding and doping of I-V-VI2 materials.

This work is supported as part of the “Revolutionary Materials for Solid State Energy Conversion (RMSSEC),” an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science.

 

[1] Michele D. Nielsen, Vidvuds Ozolins and Joseph P. Heremans, Lone pair electrons minimize lattice thermal conductivity, Energy Environ. Sci., 6, 570 – 578 (2013)