Recent progress on the prediction of two-dimensional materials using CALYPSO

Abstract

In recent years, structure design and predictions based on global optimization approach as implemented in CALYPSO software have gained great success in accelerating the discovery of novel two-dimensional (2D) materials. Here we highlight some most recent research progress on the prediction of novel 2D structures, involving elements, metal-free and metal-containing compounds using CALYPSO package. Particular emphasis will be given to those 2D materials that exhibit unique electronic and magnetic properties with great potentials for applications in novel electronics, optoelectronics, magnetronics, spintronics, and photovoltaics. Finally, we also comment on the challenges and perspectives for future discovery of multi-functional 2D materials.