General trends for the effect of ionic substitution on the band gap of MAPbX3
文献类型：期刊论文
| 作者 | Qiu, Dechun1,2; Huang, Fuqiang1,2; Li, Shenggang2,3; Mi, Qixi2,3 |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2017 |
| 卷号 | 264页码:35-38 |
| ISSN号 | 00381098 |
| DOI | 10.1016/j.ssc.2017.07.015 |
| 英文摘要 | Perovskites are diverse materials to explore for advanced functional applications, but experimental or computational characterization of individual perovskite compositions is inefficient considering nearly endless possible combinations of the constituent ions. We analyze the band edges of a semiconducting perovskite by constructing electronic wavefunctions based on orbital symmetries, and then extract such information as electron wavevectors, band-edge transition, and chemical bonding. Using MAPbX3(MA = methylammonium; X = Br, I), CsCdBr3, CsCaBr3, and TMASn(N3)3(TMA = tetramethylammonium) as prototypical perovskites, we propose a set of trends on whether ionic substitution changes MAPbX3from a direct band gap to an indirect one. Compositions containing an s2metal cation and a (pseudo)halide are found to exhibit a direct band gap as MAPbX3does. The broad applicability of these trends, verified by an extensive range of perovskite compositions, indicates that pseudohalide perovskites should be explored for novel functional materials, and that substitution of Pb2+in MAPbI3by non-s2metal cations will probably deteriorate the optoelectronic properties of MAPbI3. © 2017 Elsevier Ltd |
| 源URL | [http://ir.sic.ac.cn/handle/331005/25457]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 作者单位 | 1.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai; 200050, China; 2.School of Physical Science and Technology, ShanghaiTech University, Shanghai; 201210, China; 3.CAS Key Laboratory of Low-Carbon Conversion Science and Engineering, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai; 201203, China |
| 推荐引用方式 GB/T 7714 | Qiu, Dechun,Huang, Fuqiang,Li, Shenggang,et al. General trends for the effect of ionic substitution on the band gap of MAPbX3[J]. Solid State Communications,2017,264:35-38. |
| APA | Qiu, Dechun,Huang, Fuqiang,Li, Shenggang,&Mi, Qixi.(2017).General trends for the effect of ionic substitution on the band gap of MAPbX3.Solid State Communications,264,35-38. |
| MLA | Qiu, Dechun,et al."General trends for the effect of ionic substitution on the band gap of MAPbX3".Solid State Communications 264(2017):35-38. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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