Sharif Digital Repository

Density Functional Theory is one of the most robust Ab-intio methods for describing the structural and electronic properties of a wide range of materials. The ability to predict the material properties changes due to targeted material manipulation at the atomic scale has reduced the cost of many empirical experiments. It has improved the knowledge and understanding of the investigation and producing new materials and devices. Tow dimensional heterostructures are highly regarded due to their unique optoelectronic properties, potential application in nanoelectronic devices, energy storage devices, solid-state devices, and photovoltaic devices. In this study, the two-dimensional materials...