Computationally Driven Two-Dimensional Materials Design: What Is Next?

Two-dimensional (2D) materials offer many key advantages to innovative applications, such as spintronics and quantum information processing. Theoretical computations have accelerated 2D materials design. In this issue of ACS Nano, Kumar et al. report that ferromagnetism can be achieved in functionalized nitride MXene based on first-principles calculations. Their computational results shed light on a potentially vast group of materials for the realization of 2D magnets. In this Perspective, we briefly summarize the promising properties of 2D materials and the role theory has played in predicting these properties. In addition, we discuss challenges and opportunities to boost the power of computation for the prediction of the "structure-property-process (synthesizability)" relationship of 2D materials.