Journal article

Publication year: 2021

Journal: Journal of Alloys and Compounds

Volume number: 853

ISSN: 0925-8388

eISSN: 1873-4669

Open access status: Hybrid

DOI Link: https://doi.org/10.1016/j.jallcom.2020.157145

Publisher: Elsevier

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 hybrid-density 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 Mg-Sn(1+) and I-Mg(2+) 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. (c) 2020 The Authors. Published by Elsevier B.V.

Harvard Citation style: Ryu, B., Choi, E., Park, S., Chung, J., de Boor, J., Ziolkowski, P., et al. (2021) 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, Article 157145. https://doi.org/10.1016/j.jallcom.2020.157145

APA Citation style: Ryu, B., Choi, E., Park, S., Chung, J., de Boor, J., Ziolkowski, P., Muller, E., & Park, S. (2021). 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, Article 157145. https://doi.org/10.1016/j.jallcom.2020.157145