Abstract
Li2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.
Highlights
Li2SiO3 compound exhibits unique electronic and optical properties
The amorphous thin film L i2SiO3 exhibits a reliable ion conductivity of 2.5 × 10–8 S.cm−1 at the room temperature[12], the coating of L i2SiO3 layers help to improve the electrochemical performance of the electrode, as for low cost and safely b atteries[18,19,20], the L i2SiO3 compound expresses as a strong candidate for the electrolyte/electrode materials in LIBs10,21–24
The energy spectrum depending on frequencies and wave vectors at the valence states, the van Hove singularities in the density of states and the band gap values have not been achieved because the lacking of angle-resolved photoemission spectroscopy (ARPES)[36], scanning tunneling spectroscopy (STS) and electric conductivity measurements[37], respectively
Summary
Li2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. The specific orbital hybridizations will be used to interpret the onset of the optical frequency, stable excitonic states, a lot of prominent absorption structures, so strong Plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients, and reflectance spectra under the distinct electric polarization.
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