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Native point defects and low p-doping efficiency in Mg2(Si,Sn) solid solutions: A hybrid-density functional study

Ryu, Byungki and Choi, Eun-Ae and Chung, Jaywan and de Boor, Johannes and Ziolkowski, Pawel and Müller, Eckhard and Park, Su Dong (2020) Native point defects and low p-doping efficiency in Mg2(Si,Sn) solid solutions: A hybrid-density functional study. Journal of Alloys and Compounds, 853 (157145). Elsevier. doi: 10.1016/j.jallcom.2020.157145. ISSN 0925-8388.

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Abstract

We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in Mg2Si, Mg2Sn, and their solid solutions. The band gap correction by hybriddensity functional is found to be critical to determine the charged defect density in these materials. For Mg2Si, Mg interstitials are dominant and provide unintentional n-type conductivity. Additionally, as the Mg vacancies can dominate in Mg-poor Mg2Sn, p-type conductivity is possible for Mg2Sn. However, the existence of low formation energy defects such as MgSn 1þ and IMg 2þ in Mg2Sn and their diffusion can cause severe charge compensation of hole carriers resulting in low p-type doping efficiency and thermal degradation. Our results indicate that, in addition to the extrinsic doping strategy, alloying of Mg2Sn with Mg2Si under Mg-poor conditions would be necessary to enhance the p-type conductivity with less charge compensation.

Item URL in elib:https://elib.dlr.de/137149/
Document Type:Article
Title:Native point defects and low p-doping efficiency in Mg2(Si,Sn) solid solutions: A hybrid-density functional study
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Ryu, ByungkiEnergy Conversion Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute (KERI), Changwon, KoreaUNSPECIFIED
Choi, Eun-AeComputational Materials Department, Materials Processing Innovation Research Division, Korea Institute of Materials Science (KIMS), Changwon, KoreaUNSPECIFIED
Chung, JaywanEnergy Conversion Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute (KERI), Changwon, KoreaUNSPECIFIED
de Boor, JohannesGerman aerospace center, institute of materials research, köln, germanyhttps://orcid.org/0000-0002-1868-3167
Ziolkowski, Pawelgerman aerospace center, institute of materials research, köln, germanyUNSPECIFIED
Müller, EckhardGerman Aerospace Center, Institute of Materials Research, Köln, Germany and Justus Liebig University Giessen, Institute of Inorganic and Analytical Chemistry, 35392 Giessen, GermanyUNSPECIFIED
Park, Su DongEnergy Conversion Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute (KERI), Changwon, KoreaUNSPECIFIED
Date:15 September 2020
Journal or Publication Title:Journal of Alloys and Compounds
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:853
DOI :10.1016/j.jallcom.2020.157145
Publisher:Elsevier
ISSN:0925-8388
Status:Published
Keywords:Thermoelectric, Native defects, Hybrid-DFT, Conductivity, Charge compensation, Doping efficiency
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Space System Technology
DLR - Research area:Raumfahrt
DLR - Program:R SY - Space System Technology
DLR - Research theme (Project):R - Systemtechnologien (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Research > Thermoelectric Materials and Systems
Deposited By: Frank, Adina
Deposited On:06 Nov 2020 09:39
Last Modified:06 Nov 2020 09:39

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