|About this Abstract
||2021 TMS Annual Meeting & Exhibition
||Alloys and Compounds for Thermoelectric and Solar Cell Applications IX
||Effect of Structural Disorder on the Thermoelectric Properties of Kesterite (Cu2ZnSnS4)
||Eleonora Isotta, Binayak Mukherjee, Carlo Fanciulli, Nicola M. Pugno, Paolo Scardi
|On-Site Speaker (Planned)
The crystallographic complexity of quaternary chalcogenides provides an opportunity for engineering defects and disorder, to modify and possibly improve specific properties. Kesterite (Cu2ZnSnS4) seems particularly suited to explore these possibilities, as it presents several structural defects and polymorphic phase transformations. This leads to a wide spectrum of consequences on thermoelectric properties, the physical origin of which can be studied both experimentally and through ab initio simulations. A remarkable case is the order-disorder transition of tetragonal kesterite, which produces a sharp enhancement in the Seebeck coefficient due to a flattening and degeneracy of electronic bands. Whereas in the recently produced low-temperature cubic kesterite, the total cation disorder provides an uncommon occurrence in thermoelectricity: a concurrent optimization of Seebeck coefficient, electrical and thermal conductivity. These discoveries, besides providing new and general understanding of kesterite, cast light on profitable mechanisms to significantly and completely enhance the thermoelectric performance of semiconducting chalcogenides.