| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Alloys and Compounds for Thermoelectric and Solar Cell Applications VIII
|
| Presentation Title |
Defect Formation Energies and Effective Masses in the Mg2(Si,Sn) Solid Solutions via DFT Calculations |
| Author(s) |
Philippe Jund, Alexandre Berche, Johannes de Boor |
| On-Site Speaker (Planned) |
Philippe Jund |
| Abstract Scope |
Thermoelectric generators can convert heat directly into usable
electrical energy. One material class of particular interest are the solid solutions based on Mg2Si and Mg2Sn. While these show promising thermoelectric properties, the role and influence of intrinsic defects (vacancies, interstitials, antisites) and extrinsic defects (e.g. due to dopants) on the thermoelectric properties are still not fully understood and might be a lever to increase the material performance further.
In this study we present first principles calculations of the formation energy of intrinsic defects in the compounds Mg2Si(1-x)Snx with x=0 to 1 as well as the evolution of the effective masses (an important parameter for the efficiency of the TE conversion) with x. A good agreement with the experimental measurements of the masses is found on the tin rich side whereas this is not the case on the silicon rich side. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |