Title of article :
Lithium metasilicate and lithium disilicate nanomaterials: optical properties and density functional theory calculations
Author/Authors :
Alemi, Abdolali Faculty of Chemistry - University of Tabriz , Khademinia, Shahin Faculty of Chemistry - University of Tabriz , Joo, Sang Woo Yeungnam University - Gyeongsan - South Korea , Dolatyari, Mahboubeh Yeungnam University - Gyeongsan - South Korea , Bakhtiari, Akbar Faculty of Chemistry - University of Tabriz
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.
Keywords :
Lithium silicates , Nanomaterials , Optical properties , DFT calculations
Journal title :
Astroparticle Physics
