期刊論文
| 學年 | 108 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2019-12-11 |
| 作品名稱 | Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A(I)GaS(2) to A(II)Ga(2)S(4) |
| 作品名稱（其他語言） | |
| 著者 | Alimujiang Yalikun; Ming-Hsien Lee; Mamatrishat Mamat |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | RSC ADVANCES 9(71), p.41861-41867 |
| 摘要 | The chalcopyrite structure is a rich source for the exploration of new IR materials. However, not all of the compounds with a chalcopyrite-type structure exhibit satisfactory optical properties, which may originate from their different microstructure features. In this work, we selected four classical chalcopyrite materials, AIGaS2 (AI = Ag, Cu) with normal structures and AIIGa2S4 (AII = Zn, Hg) with defect structures, to study their electronic structures, optical properties including the contribution of ions and ion groups to their band gaps, SHG responses and birefringences by the first-principles method. The results uncover that the different band gaps are mainly caused by the d orbitals of A* (A* = AI, AII)-site atoms and dp hybridizations between the A*-site and S atoms. In addition, the more powerful covalent bonds of AII–S and Ga–S in the AIIGa2S4 lead to the larger SHG responses of ZnGa2S4 and HgGa2S4. For the birefringences, the sizes of the A*-site atoms make sense, namely larger size will lead to higher distortion of tetrahedra, then result in large birefringences. All the above analyses conclude that the A*-site atoms in the chalcopyrite structures play a modulation role in determining the optical properties. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 2046-2069 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | Mamatrishat Mamat* |
| 審稿制度 | 是 |
| 國別 | GBR |
| 公開徵稿 | |
| 出版型式 | ,電子版,紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/118687 ) |