Crystal Structure of Colloidally Prepared Metastable Ag2Se Nanocrystals

Bryce A. Tappan, Bonan Zhu, Patrick Cottingham, Matthew Mecklenburg, David O. Scanlon, Richard L. Brutchey*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

20 引用 (Scopus)

摘要

Structural polymorphism is known for many bulk materials; however, on the nanoscale metastable polymorphs tend to form more readily than in the bulk, and with more structural variety. One such metastable polymorph observed for colloidal Ag2Se nanocrystals has traditionally been referred to as the “tetragonal” phase. While there are reports on the chemistry and properties of this metastable polymorph, its crystal structure, and therefore electronic structure, has yet to be determined. We report that an anti-PbCl2-like structure type (space groupP21/n) more accurately describes the powder X-ray diffraction and X-ray total scattering patterns of colloidal Ag2Se nanocrystals prepared by several different methods. Density functional theory (DFT) calculations indicate that this anti-PbCl2-like Ag2Se polymorph is a dynamically stable, narrow-band-gap semiconductor. The anti-PbCl2-like structure of Ag2Se is a low-lying metastable polymorph at 5-25 meV/atom above the ground state, depending on the exchange-correlation functional used.

源语言英语
页(从-至)5881-5887
页数7
期刊Nano Letters
21
13
DOI
出版状态已出版 - 14 7月 2021
已对外发布

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