The Materials Cloud 2D database (MC2D)

Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance, sparked a race to discover and characterize new 2D materials. Within few years the number of experimentally exfoliated or synthesized 2D materials went from a couple of dozens to few hundreds while the number theoretically predicted compounds reached a few thousands. In 2018 we first contributed to this effort with the identification of 1825 compounds that are either easily (1036) or potentially (789) exfoliable from experimentally known 3D compounds. In the present work we report on the new materials recently added to the 2D-portfolio thanks to the extension of the screening to an additional experimental database (MPDS) as well as the most up-to-date versions of the two databases (ICSD and COD) used in our previous work. This expansion led to the discovery of an additional 1252 unique monolayers bringing the total to 3077 compounds and, notably, almost doubling the number of easily exfoliable materials (2004). Moreover, we optimized the structural properties of all the materials (regardless of their binding energy or number of atoms in the unit cell) as isolated mono-layer and explored their electronic band structure. This archive entry contains the database of 2D materials in particular it contains the structural parameters for all the 3077 structures of the global Material Cloud 2D database as extracted from their bulk 3D parent, 2710 optimized 2D structures and 2345 electronic band structure together with the provenance of all data and calculations as stored by AiiDA.

二维（2D）材料是超越硅基电子与光电子应用领域最具潜力的候选材料之一。近年来，因其公认的重要价值，全球掀起了探索与表征新型二维材料的热潮。短短数年间，实验剥离或合成的二维材料数量从数十种增至数百种，而理论预测的二维化合物总数则达到数千量级。2018年，本团队首次参与此项研究：从已实验合成的三维化合物中，筛选出1825种可剥离的二维化合物，其中1036种为易剥离材料，789种为潜在可剥离材料。本工作中，我们将筛选范围拓展至新增实验数据库（MPDS），并采用此前研究中使用的两个数据库（ICSD与COD）的最新版本，由此将一批新增二维材料纳入二维材料库。此次拓展共新增1252种独特单层结构，使总化合物数量达到3077种；尤为值得关注的是，易剥离材料的数量几乎翻倍，达到2004种。此外，我们对所有孤立单层材料的结构特性进行了优化（无论其结合能或晶胞原子数如何），并对其电子能带结构进行了系统研究。本归档条目包含二维材料数据库，具体涵盖：从体相三维母体材料中提取得到的全球Material Cloud 2D数据库全部3077种结构的参数、2710个优化后的二维结构，以及2345条电子能带结构数据；同时附带由AiiDA存储的所有数据与计算的溯源信息。

搜集汇总

背景与挑战

背景概述

The Materials Cloud 2D database (MC2D) 是一个包含3077种二维材料化合物的大型数据库，这些材料是从实验已知的三维化合物中筛选出的，重点关注易于剥离或潜在剥离的特性。该数据库提供了结构参数、优化后的二维结构以及电子能带结构数据，基于高通量计算框架AiiDA生成，适用于材料科学研究和电子、光电子应用领域的探索。