A Journey in the Flatland
Department of Physics, Bilkent Universi
Two-dimensional (2D) materials are expected to become key components for not only electronic devices but also for energy storage applications including super capacitors and batteries as well as novel applications because of their exotic properties. Fully understanding of most of material properties needs an atomistic description from quantum mechanics. This is also true even for explaining experimental data, especially for the systems involving nanostructures. To this end, we present the investigation of several state-of-the-art systems from first-principles calculations based on the density functional theory. Examples will include battery applications as in Mo2C as a high capacity anode material, peculiar piezoelectric properties of various 2D systems, friction of sliding of graphene or transition metal dichalcogenide layers, and layered perovskites for solar cells.