Han Nguyen Thi, Dien Vo Khuong, Lin Ming-Fa
Department of Physics, National Cheng Kung University, 70101, Tainan, Taiwan.
Department of Chemistry, Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Quang Trung, Thai Nguyen City, Thai Nguyen Province, Vietnam.
Sci Rep. 2021 Apr 8;11(1):7683. doi: 10.1038/s41598-021-87269-w.
LiSiO 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.
硅酸锂化合物具有独特的电子和光学性质。基于第一性原理计算的最新分析已成功证实了Li - O和Si - O键中简洁的物理/化学图景及轨道键合。特别是，这种异常的光学响应行为包括由于极强的激子效应导致起始频率的大幅红移、光学性质沿三个方向的极化、各种光学激发结构以及在介电函数、能量损失函数、吸收系数和反射光谱方面最显著的等离子体模式。电子性质和光学性质之间的紧密联系可以为每个不同的激发通道确定特定的轨道杂化。所提出的理论框架将全面理解各种现象，并拓宽其他新兴材料的潜在应用。
