The progress in science and technology is largely boosted by the continuous discovery of new materials. In recent years, the state‐of‐art first‐principles computational approach has emerged as a vital tool to enable materials discovery by designing a priori unknown materials as well as unknown properties of existing materials that are subsequently confirmed by experiments. One notable example is the rapid development of the field of topological materials, where new candidates of topological materials are often predicted and/or designed before experimental synthesis and characterization. Introducing the concept of topology in solid‐state materials provides a new perspective for understanding the origin of different quantum phenomena. Topological phases of condensed mater not only represent a significant advance in the fundamental understanding of material properties but also hold promising applications in quantum computing and spintronics. We currently focus on designing and predicting various topological materials with theoretical models. 

Since the kinetic energy of electrons is quenched in the flat band, this highly degenerate energy level becomes an ideal platform to achieve strongly correlated electronic states, such as magnetism, superconductivity, and Mott physics. The flat band has attracted increasing interest because of the possibility to go beyond the conventional symmetry-breaking phases towards topologically ordered phases, such as fractional quantum Hall states. The flat band localization is found in various systems. One example is the creation of weakly dispersive electronic bands in the charge density waves and superlattice systems. The other is the electron localization in some special lattices, eg. Kagome and Lieb lattice, because of quantum destructive interference. We currently explore the interaction phenomena characteristic of flat bands and how these properties are utilized for developing electronic devices. 

Heterostructures of two-dimensional layered materials with different physical properties have served as a basis for finding new physical states and understanding complex phenomena in condensed matter system. Moreover, heterojunctions of materials with different topological orders can thus provide an interesting platform to explore emerging quantum phenomena of Dirac fermions at the interfaces. For example, it was proposed that exotic particles such as axion, magnetic monopole, and Majorana fermion can be realized in hybrid structure of topological materials. We focus on the atomistic modeling of van der Waals heterostructures utilizing first-principles based DFT calculations and the practical applications such as field effect transistors, topological rectifier and energy harvesting.