Two-dimensional materials by large-scale computations and chemical exfoliation of layered solids

• 成果类型: Article
• 署名作者: Bjoerk, Jonas; Zhou, Jie; Persson, Per O. a.; Rosen, Johanna
• 署名单位: Linkoping University; Linkoping University; Linkoping University
• 刊物名称: SCIENCE
• ISSN/ISSBN: 0036-9408
• DOI: 10.1126/science.adj6556
• 发表日期: 2024-03-15
• 页码: 1210-1215
• 关键词: carbides

摘要

MXenes are a family of two-dimensional (2D) materials typically formed by etching the A element from a parent MAX phase. Computational screening for other 3D precursors suitable for such exfoliation is challenging because of the intricate chemical processes involved. We present a theoretical approach for predicting 2D materials formed through chemical exfoliation under acidic conditions by identifying 3D materials amenable for selective etching. From a dataset of 66,643 3D materials, we identified 119 potentially exfoliable candidates, within several materials families. To corroborate the method, we chose a material distinctly different from MAX phases, in terms of structure and chemical composition, for experimental verification. We selectively etched Y from YRu2Si2, resulting in 2D Ru2SixOy. The high-throughput methodology suggests a vast chemical space of 2D materials from chemical exfoliation.