MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

Two-dimensional materials (2DMs) provide remarkable physical and chemical properties not found in other classes of materials. A crucial property for electronic device applications is carrier mobility. We report the use of high-throughput computational screening to discover high-mobility 2DM semiconductors. The results are based on a newly developed MatHub-2d database containing structural information and ab initio data on similar to 1900 2DM entries. Search criteria based on the band gap, magnetism, elasticity, and deformation potential are used. Following an initial screening, which leaves 133 candidates, we evaluate mobilities based on the deformation potential method and Boltzmann transport theory. Finally, we predict 19 2DMs with high mobilities (>10(3) cm(2) V-1 s(-1)) at room temperature and good dynamic stability. These compounds have favorable mobilities due to combinations of small deformation potential constants, large elastic moduli, and small effective masses. Notably, there are two types of compounds, particularly BX (X = P, As, Sb) and ZO(2) (Z = Ge, Sn, Pb), with in-plane isotropic high mobilities. Flower-like chemical bonds benefit good p-type and n-type electrical transport in BX, while Z-O antibonding states cause favorable electron conduction in ZO(2)-type 2DMs. In addition to these 2DMs, Si2P2, Ga2O2, and Ge2N2 also exhibit high electron mobilities, which have never been reported. The predicted high-mobility 2DMs provide new opportunities for semiconductor electronic devices.

Automated summary

Two-dimensional materials (2DMs) possess unique physical and chemical properties not found in other material classes. We employed high-throughput computational screening to identify high-mobility 2DM semiconductors. By evaluating properties such as band gap, magnetism, elasticity, and deformation potential, we predicted 19 2DMs with high mobilities at room temperature and good dynamic stability. These materials show promising potential for semiconductor electronic devices.