High-throughput screening and classification of layered di-metal chalcogenides

Through employing the layered-crystal determination program based on the topology-scaling algorithm, 450 M_mN_nX_x (M, N = metal elements, X = S, Se) layered di-metal chalcogenides (LDCs) are identified from the 1602011 crystalline materials known in two Material Genome databases (Materials Project and OQMD). Their structures are classified into three types, standard structures, hetero-layered structures and large-cation intercalated layered structures. 312 cation-intercalated LDCs are hard to be exfoliated into few-layer 2D structures. In contrast, the other two types of structures may be exfoliated into stable few-layer 2D structures due to the weak inter-layer van der Waals interaction. The band structure screening identifies 24 semiconductors with small in-plane effective masses and thus high mobility of carriers. Furthermore, 83 found LDCs composed of the magnetic metal elements provide a new platform for search of 2D magnetic crystals. This work extends the search of layered materials from metal dichalcogenides to ternary chalcogenides and can serve as a map for the future discovery of novel 2D semiconductors and magnetic materials.