High-Throughput Screening of Deformable Inorganic Layered Semiconductors

With the development of smart electronic components like flexible electronic devices, it is urgent to explore deformable inorganic semiconductors. However, most inorganic semiconductors are intrinsically brittle and not suitable for applications in flexible electronic devices directly. For high-throughput screening of possible deformable inorganic semiconductors, a reliable, universal, and convenient factor is needed. In this paper, a simple deformability factor consisting of only elastic constants was proposed. Through data mining, 99 types of layered materials with high deformability factors were screened out from more than 40 000 materials. Interestingly, the results indicated that the heavy metal halide family generally possesses a high deformability factor. With PbI2 as the selected material, its deformability was further verified experimentally. This simple factor could be used to rapidly predict the deformability of layered materials and large-scale screening of candidate inorganic materials for next-generation deformable and flexible electronic devices.