In this thesis, density functional theory (DFT) calculations are performed to study the transition metal and chalcogen alloying of a molybdenum disul de (MoS2) monolayer for band gap engineering. The e ects of the foreign ...

This study involves the investigation of the early actinide systems using ab initio techniques based on density functional theory (DFT). It was motivated by: (i) the incomplete description of these systems using conventional ...

In this thesis, we use rst principles density functional theory (DFT) to study the energetics, structural and electronic properties of hydrogenated and lithiated bilayer graphene material systems. The newly developed ...