Atomistic exploration of 2D materials using First Principle Computation Technique
Atomically thick, two-dimensional (2D) materials have been increasingly attracting interest in fundamental science and advanced engineering because their electronic, magnetic, optical and chemical properties are significantly different from those of 3D bulk materials. As the fabrication of various devices has already reached nano-level, it is very difficult to incorporate more transistors on a single dye and make it behave normally without considering the various quantum-mechanical effects. In the case of the Tunnel Field-Effect, for example, the use of 2-D materials gives us more gate control, with higher ON-current as compared to 3-D materials. Similarly, Graphene's success has shown that it is possible to create stable, single and few-atom-thick layers of van der Waals materials, and that these materials can even exhibit fascinating and technologically useful properties. We have worked on preparing an extensive database comprising lattice parameters, effective mass, dielectric constants, direct and indirect band gaps, Fermi-level and work function of possible exfoliable materials by systematic analysis and computation of experimental structures extracted from both the ICSD and the COD structural databases, using QuantumATK and VASP code.
Keywords or phrases: DFT (Density Functional Theory), VASP, ATK (Atomistic Toolkit), VNL