论文标题
锂硅酸盐光谱中的激发效应（LI2SIO3）
Excitonic Effects in the Optical Spectra of Lithium metasilicate (Li2SiO3)
论文作者
论文摘要
LI2SIO3化合物是基于锂离子电池的三元电解质化合物，具有独特的几何和带结构，一种原子为主的能量谱，电荷密度分布，原子和轨道态密度的状态密度以及强烈的光学响应。基于AB-Initio模拟的最先进的分析成功地证实了Li-O和Si-O键中简洁的物理/化学图片和轨道键。此外，由于极强的激发效应，沿三个方向的光学性能极化，22个光激励结构和最突出的等离子体模式，在介电函数，能量损失功能，吸收函数，吸收系数和反射率光谱方面，异常的光学响应行为包括大量的红移，沿三个方向的光学性能的极化，22个光激发结构和最突出的等离子体模式。电子和光学性质的密切连接可以识别每个不同激发通道的特定轨道杂交。开发的理论框架将非常适合完全理解基于离子的电池中阴极/电解质/阳极材料的多种现象。
The Li2SiO3 compound, a ternary electrolyte compound of Lithium-ion based batteries, exhibits unique geometric and band structures, an atom-dominated energy spectrum, charge densities distributions, atom and orbital-projected density of states, and strong optical responses. The state-of-the-art analysis, based on an ab-initio simulation, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li-O and Si-O bonds. Additionally, the unusual optical response behavior includes a large redshift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, 22 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 developed theoretical framework will be very appropriate for fully comprehending the diverse phenomena of cathode/electrolyte/anode materials in ion-based batteries.
