扩展材料云二维数据库的扩展
Davide Campi1,2, Nicolas Mounet1, Marco Gibertini1,3,4
1Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
ACS nano
|June 13, 2023
概括
研究人员发现了1200多种新的二维 (2D) 材料,大大扩大了用于先进电子和光电子的容易剥离材料的组合.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 纳米技术纳米技术
背景情况:
- 二维 (2D) 材料对于下一代电子,光电子和量子计算至关重要.
- 新的二维材料的发现加速了,有成千上万的预测和超过一百的合成.
- 之前的工作从现有的数据库中确定了1825种可剥皮的2D化合物.
研究的目的:
- 扩大已知的二维 (2D) 材料库.
- 识别用于先进应用的新型,易于除的2D材料.
- 探索新发现的单层的电子特性和异构潜力.
主要方法:
- 选一个扩展的实验数据库 (MPDS,ICSD,COD).
- 对新发现的单层结构的结构性质进行计算优化.
- 电子结构计算,专注于大带隙材料.
- 对相应的异构结构的候选材料的识别.
主要成果:
- 发现了额外的1252个二维 (2D) 单层,使总数达到3077.
- 到2004年,几乎翻了一番容易脱皮的材料的数量.
- 优化所有已识别的单层的结构和电子特性.
- 确定有前途的大带间隙二维材料和异构结构候选者的鉴定.
结论:
- 扩展的数据库显著增加了易于剥离的2D材料的可用性.
- 新材料为先进的电子和光电子设备提供了潜力,特别是大带隙半导体.
- 确定的材料和异构结构候选者为未来的研发铺平了道路.
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