New strategy for designing thermoelectric materials
Electronic structure parameter database can be useful in developing
higher performance materials

Date:
March 17, 2022
Source:
National Institute for Materials Science, Japan
Summary:
Scientists have developed a new approach to the design of
thermoelectric materials by constructing a database of electronic
structure parameters correlated with materials' thermoelectric
conversion properties and by a comprehensive analysis of the
database. This approach can be used to develop higher performance
thermoelectric materials.



FULL STORY ==========================================================================
The National Institute for Materials Science (NIMS) has succeeded in
developing a new approach to the design of thermoelectric materials by constructing a database of electronic structure parameters correlated with materials' thermoelectric conversion properties and by a comprehensive
analysis of the database. This approach can be used to develop higher performance thermoelectric materials.


========================================================================== Thermoelectric conversion is a viable means of harvesting energy to
help achieve a low carbon economy and supply electricity to IoT devices
-- a key digital transformation technology. For these purposes, more
efficient thermoelectric materials need to be developed. Thermoelectric conversion is a long-known physical phenomenon: electricity is generated
in a solid material with a temperature gradient across it. Extensive
efforts have been made to discover highly efficient thermoelectric
materials. The conventional approach to developing high-performance thermoelectric materials has been to analyze the electronic structures
of materials that exhibit highly efficient thermoelectric conversion
and investigate the mechanisms responsible. These studies have so far
focused on the mechanisms of individual materials rather than trying to
find commonalities among them. This research group discovered electronic structure properties common to high-performance thermoelectric materials
and succeeded in developing a versatile materials design approach.

The research group first constructed a database of two electronic
structure parameters known to be correlated with materials' thermoelectric conversion properties: charge transfer energy (?) and onsite Coulomb
repulsion energy (U).

Data was collected from various materials containing transition metal
ions -- a material group in which promising thermoelectric materials
have been found in the past. Multiple materials were then simultaneously analyzed using this database, revealing the relationship between various chemical elements and the parameters. Finally, the group applied these relationships to thermoelectric materials and discovered that materials
with desirable thermoelectric conversion properties occur in particular
areas along the plotted ? and U values.

These results represent a new approach to designing high-performance thermoelectric materials. In addition, the database developed in this
project is expected to be useful in research on a wide range of materials (e.g., lithium-ion batteries, catalysts, superconductors and magnetic
and ion conducting materials) in addition to thermoelectric materials.


========================================================================== Story Source: Materials provided by National_Institute_for_Materials_Science,_Japan. Note: Content may be
edited for style and length.


========================================================================== Journal Reference:
1. Isao Ohkubo, Takao Mori. Rational Design of 3d Transition-Metal
Compounds
for Thermoelectric Properties by Using Periodic Trends in Electron-
Correlation Modulation. Journal of the American Chemical Society,
2022; 144 (8): 3590 DOI: 10.1021/jacs.1c12520 ==========================================================================

Link to news story: https://www.sciencedaily.com/releases/2022/03/220317143754.htm

--- up 2 weeks, 3 days, 10 hours, 51 minutes
* Origin: -=> Castle Rock BBS <=- Now Husky HPT Powered! (1:317/3)