| Different mechanism of stereochemical activity and birefringence in post-transition metal halides:A first-principles investigation | |
|---|---|
| 學年 | 109 |
| 學期 | 2 |
| 出版（發表）日期 | 2021-05-01 |
| 作品名稱 | Different mechanism of stereochemical activity and birefringence in post-transition metal halides:A first-principles investigation |
| 作品名稱（其他語言） | |
| 著者 | Kui Wang; Qun Jing; Zhenzhen Wan; Ming-Hsien Lee; Haiming Duan; Haibin Cao; Jun Zhang |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Journal of Solid State Chemistry v.297,122038 |
| 摘要 | The post-transition metal cations are widely used in rechargeable batteries, solar-cells, and birefringent compounds. In this paper, the electronic structures and birefringence of ternary CsSnX3 (X = Cl, I), CsPbX3 (X = Cl, Br, I), and binary MX2 (M = Sn, Pb; X = Cl, Br) compounds are investigated using the first-principles methods. The results show that these metal halides own different mechanism in stereochemical activity and birefringence, i.e., the stereochemical activity of lone-pair electrons are determined by energy difference between cation s states and halogen p states, and the stereochemical activity decreases from Cl to I. While the cation p states play an important role in determining the birefringence, and the birefringence increased from Cl to I. |
| 關鍵字 | A first-principles investigation;Birefringence;Lone-pair;Post-transition metal halides |
| 語言 | en |
| ISSN | |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 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/987654321/121007 ) |
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