研究目的
To explore the effect of four candidate buffer materials (MACl, MAI, PbCl2 and PbI2) on the electronic structures of the interface between MAPbI3 absorber and TiO2 for improving the performance of perovskite solar cells (PSCs).
研究成果
PbCl2 is identified as a promising buffer material for LHP/ETL interface engineering in PSCs due to its suitable bandedge energy level positions, small lattice mismatch with TiO2 surfaces, and excellent surface passivation effect. This provides deep understanding on the effects of interface engineering with a buffer layer, which is useful for improving the performance of PSCs and related optoelectronics.
研究不足
The study is theoretical and based on first-principles calculations, which may not fully capture all experimental conditions and variables. The practical implementation of PbCl2 as a buffer layer in PSCs requires further experimental validation.
1：Experimental Design and Method Selection:
First-principles calculations were performed to explore the electronic structures of the interface between MAPbI3 absorber and TiO2 with four candidate buffer materials.
2：Sample Selection and Data Sources:
MAPbI3 and TiO2 were employed as typical LHP absorber and ETL. Four possible secondary phase including MAI, MACl, PbCl2 and PbI2 were employed as buffer layer materials.
3：List of Experimental Equipment and Materials:
VASP code using the projector augmented plane-wave method was used for calculations.
4：Experimental Procedures and Operational Workflow:
All the structures were fully relaxed with a force tolerance of
5：02 eV ??DFT-D3 method was used to correct the van der Waals interaction in MAPbI3 and at interfaces. Data Analysis Methods:
The band alignments were calculated by using core-level alignment approach.
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