TY - JOUR
T1 - Theoretical insights into the diffusion mechanism of alkali ions in Ruddlesden-Popper antiperovskites
AU - Zhao, Shuai
AU - Chen, Cui
AU - Li, Huan
AU - Zhang, Wenrui
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China (11947068) and the Chongqing Municipal Education Commission (KJQN202001109). All calculations were performed on TianHe-2 at LvLiang Cloud Computing Center of China.
Publisher Copyright:
© The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021.
PY - 2021/3/7
Y1 - 2021/3/7
N2 - Antiperovskites exhibit promising potential in the application of all-solid-state batteries due to their high ionic conductivity. A comprehensive understanding of the diffusion mechanism of alkali ions in antiperovskites is significant to explore novel antiperovskite electrolyte materials. In this work, we report the migration mechanism of alkali ions in Ruddlesden-Popper (RP) antiperovskites A4OX2(A = Li, Na; X = Cl, Br, I) through first-principles calculations. Migration mechanisms of different vacancies and interstitials are simulated for these RP antiperovskites. The alkali interstitials are predicted to have lower migration barriers than vacancies, and play a significant role in the ionic conduction of RP antiperovskites. Therefore, the increase of the content of alkali interstitials is a reasonable approach to further improve the ionic conductivity of RP antiperovskites. Our results can serve as a useful guide for developing novel antiperovskite electrolytes of all-solid-state batteries.
AB - Antiperovskites exhibit promising potential in the application of all-solid-state batteries due to their high ionic conductivity. A comprehensive understanding of the diffusion mechanism of alkali ions in antiperovskites is significant to explore novel antiperovskite electrolyte materials. In this work, we report the migration mechanism of alkali ions in Ruddlesden-Popper (RP) antiperovskites A4OX2(A = Li, Na; X = Cl, Br, I) through first-principles calculations. Migration mechanisms of different vacancies and interstitials are simulated for these RP antiperovskites. The alkali interstitials are predicted to have lower migration barriers than vacancies, and play a significant role in the ionic conduction of RP antiperovskites. Therefore, the increase of the content of alkali interstitials is a reasonable approach to further improve the ionic conductivity of RP antiperovskites. Our results can serve as a useful guide for developing novel antiperovskite electrolytes of all-solid-state batteries.
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U2 - 10.1039/d0nj04850j
DO - 10.1039/d0nj04850j
M3 - Article
AN - SCOPUS:85102410278
SN - 1144-0546
VL - 45
SP - 4219
EP - 4226
JO - New Journal of Chemistry
JF - New Journal of Chemistry
IS - 9
ER -