Lithium metasilicate and lithium disilicate nanomaterials: optical properties and density functional theory calculations

Abdolali Alemi,Mahboubeh Dolatyari,Shahin Khademinia,Akbar Bakhtiari,Sang Woo Joo

doi:10.1186/2228-5326-3-14

Abdolali Alemi, Mahboubeh Dolatyari + Show 3 more

Open Access

https://doi.org/10.1186/2228-5326-3-14

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Abstract

Abstract UV–vis and photoluminescence spectra of the hydrothermally synthesized crystalline lithium metasilicate (Li2SiO3) and lithium disilicate (Li2Si2O5) nanomaterials are studied. The intensity of the bands in the emission spectra increases with increasing reaction time in both compounds. The electronic band structure along with density of states calculated by the density functional theory (DFT) method indicates that Li2SiO3 and Li2Si2O5 have an indirect energy band gap of 4.575 and 4.776 eV respectively. The optical properties, including the dielectric, absorption, reflectivity, and energy loss spectra of the compounds, are calculated by DFT method and analyzed based on the electronic structures.

Highlights

Silicates are the most abundant and most complicated class of minerals on earth that have tremendous technological applications in fields such as catalysis, microelectronics, biomedicine, photonics, and traditional glass and ceramic industries [1]
This study describes the hydrothermal synthesis of highly crystalline and pure lithium metasilicate and lithium disilicate nanoparticles
The powder X-ray diffraction (PXRD) patterns indicate that the pure lithium metasilicate and lithium disilicate crystallized well under hydrothermal condition

Summary

Introduction

Silicates are the most abundant and most complicated class of minerals on earth that have tremendous technological applications in fields such as catalysis, microelectronics, biomedicine, photonics, and traditional glass and ceramic industries [1]. The crystalline lithium silicates are present as important phases in silicate glass ceramics [2] and are of research interest because of their technological applications in areas such as CO2 captures [3,4,5,6,7,8,9,10,11,12], lithium battery cathode materials [13], fast ion conductors [14], optical waveguides [15], and tritium breeding materials [16,17]. Despite of some significant experimental achievements, our knowledge on the electronic structure and optical properties of the crystalline lithium silicates is still rather limited. The optical properties of these materials are not calculated

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