Chapter 8 - Computational simulations of 2D materials

Abstract

Density functional theory (DFT) calculations can provide a powerful tool to investigate the extraordinary physical properties of 2D materials, while enabling the clarification of the mechanism behind experimental observations. This chapter summarizes recent progress in DFT studies on the electronic, phononic, and optical properties of 2D materials. In its three sections the first section presents computation studies on electronic and/thermal transports in MoS2 and MXenes. The second section describes the thickness-dependent Raman spectral behaviors of 2D materials using both computational and experimental methods. Such a combined approach enables a deep understanding of lattice vibrations in 2D materials, while also providing Raman fingerprints to identify their mono-to-multilayer structures and/or van der Waals heterostructures which are composed of different 2D materials. Finally, in the third section, state-of-the-art studies on the excitonic optical properties of 2D materials are introduced based on the Bethe–Salpeter equation.