Symmetry classification of 2D materials: layer groups versus space groups

Author:

Fu JinghengORCID,Kuisma Mikael,Larsen Ask Hjorth,Shinohara KoheiORCID,Togo Atsushi,Thygesen Kristian SORCID

Abstract

Abstract The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate to assume a two-dimensional (2D) lattice. With this assumption the structure can be classified by one of the 80 layer group types. We have implemented an algorithm to determine the layer group type of a 3D structure with a 2D lattice, and applied it to more than 15 000 monolayer structures in the Computational 2D Materials Database (C2DB). We compare the classification of monolayers by layer groups and space groups, respectively. The latter is defined as the space group of the 3D bulk structure obtained by repeating the monolayer periodically in the direction perpendicular to the 2D lattice (AA-stacking). By this correspondence, nine pairs of layer group types are mapped to the same space group type due to the inability of the space group to distinguish the in-plane and out-of-plane axes. In total 18% of the monolayers in the C2DB belong to one of these layer group pairs and are thus not properly classified by the space group type. Our results show that symmetry classification of 2D materials should be based on layer groups rather than the commonly used space groups.

Funder

H2020 European Research Council

Villum Fonden

National Natural Science Foundation of China

Publisher

IOP Publishing

Reference35 articles.

Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3