Band Gap Tuning in 2D Layered Materials by Angular Rotation

We present a series of computer-assisted high-resolution transmission electron (HRTEM) simulations to determine Moire patters by induced twisting effects between slabs at rotational angles of 3 degrees, 5 degrees, 8 degrees, and 16 degrees, for molybdenum disulfide, graphene, tungsten disulfide, and tungsten selenide layered materials. In order to investigate the electronic structure, a series of numerical simulations using density functional methods (DFT) methods was completed using Cambridge serial total energy package (CASTEP) with a generalized gradient approximation to determine both the band structure and density of states on honeycomb-like new superlattices. Our results indicated metallic transitions when the rotation approached 8 degrees with respect to each other laminates for most of the two-dimensional systems that were analyzed.