THEORETICAL INVESTIGATIONS OF COVALENT ORGANIC FRAMEWORKS AND 2D MATERIALS FUNCTIONALIZED VIA ORGANICS

Abstract

In this thesis, we perform first-principles calculations based on Density Functional Theory (DFT) to study the physical properties of two-dimensional (2D) materials. In the first part, we investigate the electronic, magnetic and transport properties of surface functionalized 2H phase MoS2 via organics in both covalent and non-covalent modes. We find the emergence of spin-polarized states in the heterostructures as well as the work function tuning of MoS2 monolayers. In the second part, we show how the electronic properties of Kagome lattice can be tuned by introducing asymmetry in both on-site energies and hopping terms. We uncover topological phase transitions as well as the emergence of “isolated flat bands”. We further demonstrate the realization of these features in 2D metal organic framework (MOF) trans-Au-THTAP and covalent organic framework (COF) 2D-CAP. Furthermore, we have demonstrated the rational incorporation of “isolated flat band” and mixed dimensional physics using 2D-CAP as a platform.