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Ion Conductivity Enhancement in Anti‐Spinel Li 3 OBr with Intrinsic Vacancies
Author(s) -
Hussain Fiaz,
Li Pai,
Li Zhenyu,
Yang Jinlong
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201800138
Subject(s) - spinel , conductivity , materials science , electrolyte , octahedron , ion , vacancy defect , fast ion conductor , perovskite (structure) , chemical physics , ab initio , phase (matter) , crystallography , chemistry , electrode , metallurgy , organic chemistry
Solid electrolytes are expected to play an important role in modern electrochemical energy storage technologies. However, it is still very challenging to achieve a high Li‐ion conductivity in solid electrolytes. In this study, an intrinsic vacancy induced ion conductivity enhancement in a recently synthesized anti‐spinel structure of Li 3 OBr compared with its anti‐perovskite phase is reported. With a high stability, the intrinsic defective structure of anti‐spinel Li 3 OBr contains a high concentration of octahedral vacancies. Ab initio molecular dynamic simulations confirm that octahedral vacancies can lead to an extraordinarily high Li mobility (0.136 mS cm −1 at room temperature) in anti‐spinel Li 3 OBr. Such an ion conductivity enhancement mechanism opens a new avenue in solid electrolyte material design.