Modeling of 2D Materials

Two-dimensional (2D) materials are the thinnest crystals with only a single or few atomic layers. Their physical properties are different from conventional three-dimensional (3D) materials, and believed to be important for the development of new electronic and photonic devices in the future. One of the key issues in the physical understanding of 2D materials is the effect of different types of disorder. Typical disorder includes vacancies (absence of atoms in the lattice structure), adatoms (adsorption of external atoms on the surface), admolecules (adsorption of external molecules on the surface), grain boundaries (mismatch of the 2D lattice structure), puddles (local changes of chemical potentials) and ripples (out of plane fluctuations). These structures are not only interesting by themselves from theoretical and experimental point of views, but also related directly to the realization of 2D materials based electronics and photonics. In this project we will study the electronic structure and transport properties of 2D materials by using the tight-binding propagation method, which is based on the numerical solution of the time-dependent Schrödinger equation. The proposed theoretical and numerical studies will have potential impact in the understanding of the new physics in 2D materials, and the results will contribute to the realization of 2D materials based field-effect transistors and photodetectors.