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Making better contacts faster: Combining electronic defect calculations with microprobe measurements for accelerated Mg2X-based TE device development

de Boor, Johannes und Ayachi, Sahar und Deshpande, Radhika und Park, Sungjin und Bahrami, Amin und He, Ran und Ying, Pingjun und Nielsch, Kornelius und Ryu, Byungki und Park, SuDong und Müller, Eckhard (2023) Making better contacts faster: Combining electronic defect calculations with microprobe measurements for accelerated Mg2X-based TE device development. ICT 2023, 2023-06-21 - 2023-06-25, Seattle.

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Kurzfassung

"Thermoelectric devices require, on the one hand, high performance functional materials and, on the other hand, an optimized interface design to minimize losses on the device level. During the development of Mg2X (X = Si,Sn)-based thermoelectric generators we have repeatedly ob-served a (local) change of the Seebeck coefficient of the TE material arising from the interface with the contacting electrode. This phenomenon is observed for several electrode materials at-tached to Mg2X but also for other thermoelectric materials, and is related to the diffusion of doping species from the electrode into the TE material forming charged point defects. As TE materials require optimized carrier concentration, a change of carrier concentration results in a performance degradation. Hence, electrode-induced point defect formation is a major obstacle for the design of thermoelectric devices. To address this challenge, we have developed an electrode pre-selection method based on first-principles electronic structure calculations of charged defect formation energies. Comparing the formation energies of intended point defects (to adjust optimal doping concentration) and potential electrode induced defects we can predict changes in the carrier concentration of the TE material. The calculation predictions for various candidate electrode materials are compared with microprobe measurements of the Seebeck coefficient. Excellent agreement was obtained, qualifying our approach as a method to exclude or shortlist elements as interface materials. A further challenge in understanding the electrode-TE material interaction (and the develop-ment of Mg2X-based TEG) is that degradation can also arise due to Mg loss from the Mg2X TE material, which changes the density of Mg-related intrinsic point defects and causes a detri-mental change in carrier concentration. To distinguish between both degradation mechanisms, we have performed comparative stability investigations on contacted Mg2X samples with and without ALD coating, where for the latter samples Mg sublimation is surpressed. We find that using Cu as an electrode causes a significant carrier compensation, with Mg loss by sublimation being a small additive effect (for unprotected samples) while for Al contacts, Mg sublimation is the more relevant degradation mechanism, in agreement with the predictions from the DFT re-sults. The principle approach is transferable to other material systems."

elib-URL des Eintrags:https://elib.dlr.de/201753/
Dokumentart:Konferenzbeitrag (Vortrag)
Titel:Making better contacts faster: Combining electronic defect calculations with microprobe measurements for accelerated Mg2X-based TE device development
Autoren:
AutorenInstitution oder E-Mail-AdresseAutoren-ORCID-iDORCID Put Code
de Boor, JohannesJohannes.deBoor (at) dlr.dehttps://orcid.org/0000-0002-1868-3167NICHT SPEZIFIZIERT
Ayachi, SaharGerman aerospace center, institute of materials research, köln, germanyNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Deshpande, Radhikaradhika.deshpande (at) dlr.dehttps://orcid.org/0000-0002-1965-3111NICHT SPEZIFIZIERT
Park, SungjinEnergy Conversion Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute (KERI), Changwon, KoreaNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Bahrami, AminLeibniz Institute of Solid State and Materials Science, 01069 Dresden, GermanyNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
He, RanLeibniz Institute of Solid State and Materials Science, 01069 Dresden, GermanyNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Ying, PingjunLeibniz Institute of Solid State and Materials Science, 01069 Dresden, GermanyNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Nielsch, KorneliusInstitute of Materials Science, Technische Universität Dresden, 01062 Dresden, GermanyNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Ryu, ByungkiEnergy Conversion Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute (KERI), Changwon, KoreaNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Park, SuDongEnergy Conversion Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute (KERI), Changwon, KoreaNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Müller, EckhardGerman Aerospace Center, Institute of Materials Research, Köln, GermanyNICHT SPEZIFIZIERTNICHT SPEZIFIZIERT
Datum:2023
Referierte Publikation:Ja
Open Access:Nein
Gold Open Access:Nein
In SCOPUS:Nein
In ISI Web of Science:Nein
Status:veröffentlicht
Stichwörter:Thermoelectric devices require
Veranstaltungstitel:ICT 2023
Veranstaltungsort:Seattle
Veranstaltungsart:internationale Konferenz
Veranstaltungsbeginn:21 Juni 2023
Veranstaltungsende:25 Juni 2023
HGF - Forschungsbereich:Energie
HGF - Programm:Energiesystemdesign
HGF - Programmthema:Digitalisierung und Systemtechnologie
DLR - Schwerpunkt:Energie
DLR - Forschungsgebiet:E SY - Energiesystemtechnologie und -analyse
DLR - Teilgebiet (Projekt, Vorhaben):E - Energiesystemtechnologie
Standort: Köln-Porz
Institute & Einrichtungen:Institut für Werkstoff-Forschung > Thermoelektrische Materialien und Systeme
Hinterlegt von: Rossmeier, Matthias
Hinterlegt am:17 Jan 2024 10:19
Letzte Änderung:01 Jul 2024 11:43

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