物理学报Issue(18)：1-7,7.DOI:10.7498/aps.63.184208
Na2Ge2Se5电子结构和光学性质的第一性原理研究
First principles study on the electronic structures and optical properties of Na2Ge2Se5
程旭东 1吴海信 2唐小路 1王振友 1肖瑞春 2黄昌保 1倪友保1
作者信息
- 1. 中国科学院安徽光学精密机械研究所，合肥 230031
- 2. 中国科学院大学，北京 100049
- 折叠
摘要
Abstract
The optimized crystal structure, electronic structure and optical properties of Na2Ge2Se5, an excellent nonlinear crystal, are investigated by using pseudo-potential plane-wave method based on the first principles. The band structure, density of states, bond population, dielectric function, reflection spectrum, absorption spectrum, and codex refractive index of optimized structure of Na2Ge2Se5 are calculated. The results indicate that Na2Ge2Se5 is indirect wide-band semiconductor. The electronic transitions are mainly composed of Ge-4s, Ge-4p, Se-4s and Se-4p. The optical proper-ties are determined by the interaction between Ge and Se, while Na contributes little. The reflectance spectrum and absorption spectrum indicate that there is strong absorption to ultraviolet radiation and static refractive index is 2.133. Na2Ge2Se5 possesses moderate birefringence. The results indicate that Na2Ge2Se5 is a good candidate for the optical crystals in the infrared region.关键词
Na2Ge2Se5/电子结构/光学性质/第一性原理Key words
Na2Ge2Se5/electronic structure/optical properties/first-principles引用本文复制引用
程旭东,吴海信,唐小路,王振友,肖瑞春,黄昌保,倪友保..Na2Ge2Se5电子结构和光学性质的第一性原理研究[J].物理学报,2014,(18):1-7,7.
