First-principles studies of electronic properties in Lithium metasilicate (Li2SiO3)

TL;DR

This study uses density functional theory to analyze the electronic properties of Lithium metasilicate, revealing its unique lattice symmetry, electronic band structure, covalent bonding characteristics, and a large indirect band gap, with implications for battery materials.

Contribution

The paper provides a detailed first-principles analysis of Li2SiO3's electronic structure, bonding, and symmetry, advancing understanding of its potential as a battery electrolyte.

Findings

Li2SiO3 has an orthorhombic crystal structure.

It exhibits a large indirect band gap of 5.077 eV.

Strong covalent bonds with anisotropic properties were identified.

Abstract

Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density functional theory calculations were adopted, our calculations find out that Li2SiO3 exhibits unique lattice symmetry (orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Delicate analyses, the critical multi-orbital hybridizations in Li-O and Si-O bonds 2s- (2s, 2px, 2py, 2pz) and (3s, 3px, 3py, 3pz)- (2s, 2px, 2py, 2pz), respectively was identified. In particular, this system shows a huge indirect-gap of 5.077 eV. Therefore, there exist many strong covalent bonds, with obvious anisotropy and non-uniformity. On the other hand, the spin-dependent magnetic configurations are thoroughly absent. The theoretical framework could be generalized to explore the essential properties of cathode and anode materials of oxide compounds.