研究目的
Investigating the correlations between interfacial ferroelectricity and current-voltage hysteresis in perovskite solar cells (PSCs) to understand and mitigate the hysteresis effect.
研究成果
The study concludes that interfacial ferroelectricity is one of the microscopic reasons for the hysteresis in MAPbI3 based PSCs. It suggests that using FA to substitute all or a part of MA in the perovskite lattice or inserting PCBM between MAPbI3 and TiO2 are effective ways to reduce the interface ferroelectric order induced photocurrent-photovoltage hysteresis and enhance the overall performance of PSCs.
研究不足
The study acknowledges that the timescales of interfacial electronic dynamics acquired show notable difference from the experiments due to the discrepancy between computation models and the realistic system. The perovskite layer in theoretical modeling is ultrathin (~1 nm) and owns idealistic geometry, while in experiments the electrons have to migrate much thicker perovskite film (~200 nm) and may be trapped by the defects at interface.
1:Experimental Design and Method Selection:
The study employs first-principles calculations based on density functional theory (DFT) and nonadiabatic molecular dynamics (NAMD) simulations to examine the geometric and electronic properties of perovskite/TiO2 and perovskite/PCBM heterostructures.
2:Sample Selection and Data Sources:
The study uses a 84-atom (2×2) perovskite (001) slab and a 96-atom (2×4) rutile TiO2 (110) surface to model the perovskite/TiO2 interfaces. For the MAPbI3/PCBM heterojunction, a 189-atom (3×3) surface slab of MAPbI3 is employed.
3:List of Experimental Equipment and Materials:
The VASP code is used for DFT calculations, with the PBE exchange-correlation functional and the projector augmented wave (PAW) potentials. The cutoff energy is set to 500 eV.
4:Experimental Procedures and Operational Workflow:
Geometries are fully relaxed until forces on non-fixed atoms are below
5:01 eV ?-1 per atom. The systems are heated from 0 K to 300 K by velocity rescaling, followed by a 5 ps adiabatic MD run with a time step of 1 fs in the microcanonical ensemble. The MD trajectories are subsequently utilized in NAMD surface hopping simulations. Data Analysis Methods:
The excited-state interfacial electronic dynamics is studied by NAMD simulations, and the projected density of states (PDOS) is calculated to examine the interfacial electronic structures.
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