Interface Engineering at Sc2C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights
文献类型：期刊论文
| 作者 | Wu, LY; Dong, C ; Chen, CC; Zhao, LA; Lu, PF; Yang, KS
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2022 |
| 卷号 | 13期号:50页码:11801-11810 |
| ISSN号 | 1948-7185 |
| DOI | 10.1021/acs.jpclett.2c03478 |
| 文献子类 | Article |
| 英文摘要 | In recent years, Ge-based halide perovskite has gained increasing attention due to its potential in the development of lead-free perovskite solar cells. Here, through first -principles calculations, we explored the possibilities to enhance the optoelectronic properties of Ge-based perovskites via interfacial engineering between germanium iodine perovskite and 2D scandium-carbide MXene with various termination groups including F, O, and OH. We first evaluated the relative stability of the material interfaces and found that MAI-terminated interfaces are energetically more favorable than the GeI2-terminated interfaces. The MAI/F interface exhibits a type-II band alignment that can promote the photogenerated electron- hole separation. Moreover, the work function of the heterostructures can be tuned from 2.60 to 4.45 eV via using various termination groups. Additionally, 2D Sc2C MXene can also significantly enhance the light absorption. These results indicate that the 2D MXene serves as one promising candidate for optimizing the properties of perovskite solar cells via interface engineering. |
| 语种 | 英语 |
| WOS记录号 | WOS:000905083800001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/299767]  |
| 专题 | 高能物理研究所_多学科研究中心 高能物理研究所_加速器中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Wu, LY,Dong, C,Chen, CC,et al. Interface Engineering at Sc2C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2022,13(50):11801-11810. |
| APA | Wu, LY,Dong, C,Chen, CC,Zhao, LA,Lu, PF,&Yang, KS.(2022).Interface Engineering at Sc2C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,13(50),11801-11810. |
| MLA | Wu, LY,et al."Interface Engineering at Sc2C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 13.50(2022):11801-11810. |
入库方式： OAI收割
来源：高能物理研究所
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