First principles study on the electronic structures and optical properties of Na2Ge2Se5
文献类型：期刊论文
| 作者 | Cheng XD(程旭东)1; Wu HX(吴海信)1; Tang XL(唐小路)1; Wang ZY(王振友)1 ; Xiao RC(肖瑞春)1; Huang CB(黄昌保)1; Ni YB(倪友保)1
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| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2014 |
| 卷号 | 63 |
| 关键词 | 1ST-PRINCIPLES CALCULATIONS THERMODYNAMIC PROPERTIES BAND-GAPS SEMICONDUCTORS CHALCOGENIDES INSULATORS Na2Ge2Se5 electronic structure optical properties first-principles |
| ISSN号 | 1000-3290 |
| 其他题名 | First principles study on the electronic structures and optical properties of Na_2Ge_2Se_5 |
| 英文摘要 | 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 properties 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. |
| 语种 | 英语 |
| CSCD记录号 | CSCD:5243171 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/96276]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 作者单位 | 1.中国科学院安徽光学精密机械研究所 2.中国科学院安徽光学精密机械研究所 3.中国科学院安徽光学精密机械研究所 4.中国科学院安徽光学精密机械研究所 5.中国科学院安徽光学精密机械研究所 6.中国科学院安徽光学精密机械研究所 7.中国科学院安徽光学精密机械研究所 |
| 推荐引用方式 GB/T 7714 | Cheng XD,Wu HX,Tang XL,et al. First principles study on the electronic structures and optical properties of Na2Ge2Se5[J]. ACTA PHYSICA SINICA,2014,63. |
| APA | 程旭东.,吴海信.,唐小路.,王振友.,肖瑞春.,...&倪友保.(2014).First principles study on the electronic structures and optical properties of Na2Ge2Se5.ACTA PHYSICA SINICA,63. |
| MLA | 程旭东,et al."First principles study on the electronic structures and optical properties of Na2Ge2Se5".ACTA PHYSICA SINICA 63(2014). |
入库方式： OAI收割
来源：合肥物质科学研究院
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