Feature-rich electronic properties of three-dimensional ternary compound: Li₇P₃S₁₁

Abstract

Purpose

The theoretical findings serve as a foundation for further research into understanding sulfide-based solid-state electrolytes, ultimately advancing the progress of all-solid-state batteries.

Design/methodology/approach

The electronic properties of Li₇P₃S₁₁ are thoroughly explored through first-principles calculations.

Findings

This investigation encompasses the intricate atom-dominated valence and conduction bands, spatial charge density distribution and the breakdown of atom and orbital contributions to van Hove singularities. Additionally, the compound’s wide and discrete energy spectra reflect the substantial variations in bond lengths and its highly anisotropic geometric structure. The complex and nonuniform chemical environment indicates the presence of intricate hopping integrals.

Originality/value

This study provides valuable insights into the critical multiorbital hybridizations occurring in the Li-S and P-S chemical bonds. To validate the theoretical predictions, experimental techniques can be employed. By combining theoretical predictions with experimental data, a comprehensive understanding of the geometric and electronic characteristics of Li₇P₃S₁₁ can be achieved.

Citation

Liu, H.-Y. and Wu, J.-Y. (2024), "Feature-rich electronic properties of three-dimensional ternary compound: Li₇P₃S₁₁", Multidiscipline Modeling in Materials and Structures, Vol. 20 No. 1, pp. 197-210. https://doi.org/10.1108/MMMS-08-2023-0258