Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li₃OCl: insights from first principles calculations

Abstract

Systematic study on bulk properties, defect chemistry and Li-ion transport mechanisms of a Li3OCl fast-ion conductor.

A Decade of Progress on Solid‐State Electrolytes for Secondary Batteries: Advances and Contributions

“…Timeline of SSEs and electrode/SSEs interface design strategies. [37,[54][55][56][57][58][59][60][61][62][63][64][65][66][67] From 2011 to 2020, the contents of this figure are classified and summarized into cathode/SSE interface, SSEs, and anode/SSE interface based on the statistical results of Web of Science. Reproduced with permission.…”

Elucidating lithium-ion and proton dynamics in anti-perovskite solid electrolytes

“…[7][8][9][10][11] Although the high Li-ion conductivities of Li-rich antiperovskite materials have been known for decades, 12,13 it is only recently that significant interest has been generated for solid electrolyte applications. [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] Zhao and Daemen 14 reported high ionic conductivities (410 À3 S cm À1 at room temperature) and low activation energies (0.18-0.26 eV) for Li 3 OX-based compositions, where X = Cl or Br. However, subsequent reports have noted reduced Li-ion conductivities and increased activation barriers for these materials.…”

“…However, subsequent reports have noted reduced Li-ion conductivities and increased activation barriers for these materials. [16][17][18][19][20][21]23 It has been suggested that the as-prepared samples in the work of Zhao and Daemen were in fact hydrated compositions, i.e., Li 2 OHCl, 19 based on their hygroscopic nature. 12,13,15,19,22 The measured ionic conductivities of these materials are known to be highly dependent on the sample preparation.…”

Geometric and Electronic Properties of Li2GeO3

“…Most importantly, the extrema of the conduction band and the valence band are located at the Ŵ and Z point in the first Brillouin zone, respectively, which thus leads to a large indirect band gap of 3.77 eV. This indicates that the Li 2 GeO 3 compound has an excellent electrochemical stability and provides a negligible electronic conductivity (Wu et al, 2018). However, the investigations for the band structure of the Li 2 GeO 3 compound are rather limit up to now; therefore, the present results may provide a helpful information for the future work.…”

“…On the theoretical side, a number of studies using the molecular dynamics (MD) and density functional theory (DFT) were investigated on the phase stability (Emly et al, 2013;Zhang et al, 2013;Kaboudvand et al, 2019), defect structure (Lu et al, 2015;Kuganathan et al, 2019), electronic properties (Kaboudvand et al, 2019) and the Li + transport mechanisms (Emly et al, 2013;Lu et al, 2015;Wu et al, 2018;Kuganathan et al, 2019) of the electrodes or electrolyte materials of LIBs. The complicated atomic interactions (multi-orbital hybridizations) are generated from the diversified physical or chemical properties and the complex material structure.…”