The ThSim group has gained a deep understanding of 2D materials and their properties. They have developed several engineering strategies fot tailoring electronic, optical, mechanical and catalytic properties of 2D materials over the years.

The group has discovered a new class of ferroelectric materials in the form of a monolayer 2D oxygen-functionalized MXene called Sc2CO2 [1]. This material possesses both ferroelectric and antiferroelectric low-energy configurations, and its polarization can be switched between these configurations through an intermediate antiferroelectric structure. This material also exhibits a transition from insulator to a nondegenerate 2D electron/hole gas system in its bilayer form, paving the way for spin−orbitronic devices. Besides, ThSim group has demonstrated the exfoliation of Ti3C2 MXene proceeds via HF insertion through edges of Ti3AlC2 MAX phase [2].

Furthermore, the ThSim group has explored the potential of heterostructuring two or more 2D materials to generate new functionalities. They have successfully demonstrated the creation of linearly polarized, anisotropic intra- and interlayer excitonic bound states in a 2D transition metal monochalcogenide (TMC) GeSe/SnS van der Waals heterostructure [3].

The group is also working extensively on understanding the electronic and optical properties of 2D materials with incorporated defects, their catalytic properties, and their topological properties.