In this chapter, the 3D ternary Li2GeO3 compounds are predicted to exhibit the rich and unique electronic and optical properties. The 3D Li2GeO3 compound presents the Moire superlattice and anisotropy geometric, the complicated band structure with various atom dominations, the sizable indirect gap of 6.9eV, the spatial charge distribution, and a lot of van Hove singularities due to the critical points in energy spectrum. The optical properties include the strong polarizations of the optical response, the strong red-shift of the optical gap due to the excitonic effects, various single-/collective excitations and their orbital-hybridizations, the high-optical transparency within a broad energy range, a short optical decay length. The calculated results clearly indicate that the 3D ternary Li2GeO3 could be served as a candidate anode/electrolyte component in Lithium-based batteries as well as optical-electronic devices. Our prediction provides certain meaningful information about the critical physical/chemical pictures in ternary germanium-based compound. Such states-of-the-art analysis is very useful for fully comprehended the diversified properties in other emerging materials.
|主出版物標題||Fundamental Physicochemical Properties of Germanene-related Materials|
|出版狀態||Published - 2023 1月 1|
All Science Journal Classification (ASJC) codes
- 工程 (全部)