Relative abundance of Z2 topological order in exfoliable two-dimensional insulators

Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the phenomena that can be hosted in these materials, from one-dimensional low-dissipation electronic transport to spin filtering, could be promising for many technological applications in the fields of electronics, spintronics, and topological quantum computing. Nevertheless, the rarity of two-dimensional materials that can exhibit nontrivial topological order at room temperature hinders development. In the publication, we report on our screening of a comprehensive database we recently identified of 1825 monolayers that can be exfoliated from experimentally known compounds to search for novel quantum spin Hall insulators. In this entry we provide the AiiDA database with the calculations of the DFT band structures (both with and without spin-orbit coupling) and the DFPT phonon dispersions for the QSHI candidates that we identify. All the data are also displayed in the dedicated DISCOVER section "2D topological insulators" https://www.materialscloud.org/discover/2dtopo/dashboard/ptable .

量子自旋霍尔绝缘体（Quantum spin Hall insulators, QSHIs）是一类体相具有有限电子带隙、边缘存在无带隙螺旋边缘态的二维材料。此类材料可承载多种物理现象——从一维低耗散电子输运到自旋过滤，在电子学、自旋电子学与拓扑量子计算等多个技术应用领域中具备可观的应用潜力。然而，当前可在室温下呈现非平凡拓扑序的二维材料极为稀缺，这极大制约了相关研究的发展。本研究团队对近期构建的综合数据库开展筛选：该数据库收录了1825种可从已实验合成的化合物中剥离得到的单层材料，用于搜寻新型量子自旋霍尔绝缘体。本数据集条目提供了AiiDA数据库，其中包含我们所识别的候选量子自旋霍尔绝缘体的密度泛函理论（Density Functional Theory, DFT）能带结构（分别考虑自旋轨道耦合与不考虑自旋轨道耦合两种情形）以及密度泛函微扰理论（Density Functional Perturbation Theory, DFPT）声子色散谱的计算结果。所有数据均已展示于专属DISCOVER板块“二维拓扑绝缘体”：https://www.materialscloud.org/discover/2dtopo/dashboard/ptable .