Recently two-dimensional (2D) materials such as graphene, hexagonal boron-nitride, and transition metal dichalcogenides have emerged among the hottest classes of materials owing to their promising properties. In particular, vertically stacked layers have recently attracted immense research interest since their physical properties can be engineered by Van der Waals coupling.

I propose to design new 2D atomic layers with specific energy-related properties and identify new hybrid materials systems using 2D atomic layer building blocks. X-ray photoelectron spectroscopy (XPS), Electron energy loss spectroscopy (EELS), scanning tunneling microscopy/spectroscopy (STM/S), Raman spectroscopy, and scanning transmitted electron microscopy (STEM) are necessary to characterize layered materials and to reveal how their physical properties vary with number of layers and stacking orientation.

In collaboration with experimentalists, we intend to develop a set of computational techniques to simulate spectroscopy in doped systems and heterostructure.

We expect that these spectroscopy and microscopy simulations provide invaluable guidance to develop novel 2D materials exhibiting desirable energy-related properties.