Metal halide perovskites (AMX3) have attracted widespread attention over the recent years for their successful application as a semiconductor in high-efficiency solar cells. Due to the flexibility in the choice of the material’s constituents (A+ = MA+, FA+ or Cs+; B2+...
Our group has been successful in applying Quantum Mechanics (QM) methods, such as, DFT in studying the materials class of metal halide perosvkites (18 pristine compounds in total). However, DFT is computationally demanding and often limited to small and pure systems....
Recent Comments