Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes

Keyphrases

• Hybrid Perovskites 100%
• Density Functional Theory 100%
• Organic Cation 100%
• Supercell Model 100%
• Relative Orientation 50%
• Total Energy 50%
• CH3NH3PbI3 50%
• Preferential Orientation 50%
• Perovskite Materials 50%
• Perovskite CH3NH3PbI3 50%
• Perovskite Structure 50%
• Energy Band Gap 50%
• Mode Expansion 50%
• Supercells 50%
• Mode Model 50%
• Banded Structure 50%
• C-N Bond 50%
• Reference Structure 50%
• Symmetry Operations 50%
• Hybrid Organic-inorganic Perovskites 50%
• Disordered Structure 50%
• Statistical Insights 50%
• Mode Distribution 50%
• Relativistic Density Functional Theory 50%
• Disordered Perovskite 50%
• Band Gap Structure 50%
• Supercell Structure 50%

Chemistry

• Density Functional Theory 100%
• Organic Cation 100%
• Band Gap 33%
• Disordered Structure 33%
• Electronic Band Structure 33%