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 ...

Photoelectrochemical (PEC) water splitting, using sunlight and appropriate semiconductors to produce hydrogen (H2) fuel, is a promising route to solve both the production of clean H2 fuel and storage for solar energy. Owing ...