Excitonic effects in the optical spectra of Li2SiO3 compound

Nguyen Thi Han, Vo Khuong Dien, Ming Fa Lin

研究成果: Article同行評審


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.

期刊Scientific reports
出版狀態Published - 2021 十二月

All Science Journal Classification (ASJC) codes

  • 多學科


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