The Impact of Diammonium Cation Dipole Moment on Charge Transport in 2D/3D Perovskite
Zeping Ou, Yujie Zheng, Yi Pan, Kuan Sun
Abstract
framework suppresses FA rotation and strengthens cation-inorganic dynamic coupling, leading to reduced atomic vibrations. Rigid diammonium cations enhance low-frequency phonon vibration modes, which stabilize the type-II heterojunction and weaken nonadiabatic coupling. Conversely, π-conjugated diammonium cations introduce higher-frequency and molecular phonon vibration modes, accelerating the charge transport. This study establishes a mechanistic link between diammonium cations, dipole engineering, band structure modulation, and carrier dynamics in DJ-phase 2D/3D perovskites, providing essential design principles for developing high-efficiency and stable perovskite photovoltaics.
Topics & Concepts
DipolePerovskite (structure)HeterojunctionChemistryPhononAb initioCharge carrierChemical physicsMolecular physicsElectronic band structureElectric dipole momentDensity functional theoryCharge (physics)Binding energyAb initio quantum chemistry methodsMaterials scienceMolecular dynamicsBand gapCondensed matter physicsPhotovoltaic systemOptoelectronicsMoment (physics)Potential energyElectric fieldCharge densityAtomic physicsBand bendingHydrogen bondPerovskite solar cellComputational chemistryIodideElectric dipole transitionPerovskite Materials and ApplicationsTransition Metal Oxide NanomaterialsGas Sensing Nanomaterials and Sensors