High-throughput first-principles exploration of 2D-tin structures and their topological properties*

Stanene (2D Sn) is a promising material for nanoelectronics or quantum computing because it is a proposed topological insulator (TI) at the room temperature. Because electrons can travel on the edges of these TIs without heat dissipation, this could greatly increase the efficiency and performance of electronic devices. We explored the (meta)stable structures of 2D Sn using our automated high-throughput workflow that combines first-principles calculations and particle swarm optimization and identified new structures of 2D Sn with different electronic and topological properties. We also found that substrates play a critical role in the stability of 2D Sn structures with versatile properties. Our findings should be instrumental for the experimental development of new 2D Sn with desirable properties.