High-throughputZTpredictions of nanoporous bulk materials as next-generation thermoelectric materials: A material genome approach

Abstract

The advancement of computational tools for material property predictions enables broad search of novel materials for various energy-related applications. However, challenges still exist in accurately predicting the mean free paths of electrons and phonons in a high throughput frame for thermoelectric property predictions, which largely hinders the computation-driven material search for novel materials. In this work, this need is eliminated under the limit of reduced nanostructure size within a bulk material, in which these mean free paths are restricted by the nanostructure size. A new criterion for ZT evaluation is proposed for general nanoporous bulk materials and is demonstrated with representative oxides.

Annealing Studies of Nanoporous Si Thin Films Fabricated by Dry Etch

“…For thermoelectric power generation and refrigeration, a low lattice thermal conductivity k and thus thermal L conductivity k can be achieved mostly with pore-edge phonon bandgap E ≈ 1.1 eV, the ZT value would not saturate up to 1200 K, g beyond which the materials become less stable. The monotonously increased ZT from 300 to 1200 K can be found in existing studies on 6,7 nanostructured bulk Si. For general nanostructured Si, one common question here is whether these materials can be stable at a very high temperature for long-term operations.…”

Metal oxides for thermoelectric power generation and beyond

“…Metal oxides, on the other hand, are promising candidates to circumvent these challenges due to their earth abundancy, low cost, non-toxicity, and high thermal stability [9][10][11]. More importantly, their electronic properties can be tuned from insulator behavior to metallic behavior by manipulating their crystal structures, chemical compositions, and doping concentrations [12,13].…”

Using Pseudo-ZTs for Thermoelectric Materials Search

“…Until the past two decades, it was 1 believed that ZT could not exceed 1. More recently, many novel [2][3][4][5][6][7][8] approaches have sequentially pushed the upper limit of ZT, including 9 10…”