Dispersion-correction density functional theory (DFT+D) and spin-orbit coupling (SOC) method into the structural, electronic, optical and mechanical properties of CH3NH3PbI3
Nur Hamizah Mohd Zaki, Ab Malik Marwan Ali, Mohamad Fariz Mohamad Taib, W.I. Nawawi, Suhaila Sepeai, Azliana Ramli
Topics & Concepts
Density functional theoryMaterials scienceShear modulusBand gapElectronic structureBulk modulusSpin–orbit interactionDispersion (optics)Direct and indirect band gapsCondensed matter physicsComputational chemistryMolecular physicsChemistryOptoelectronicsComposite materialOpticsPhysicsPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin Films2D Materials and Applications