Effect of the halogen substitution on the interfacial properties of MAPbI3 (110)/Ti3C2T2 (001): First-principles calculations
Vacuum(2023)
摘要
To improve the optoelectronic properties and charge extraction efficiency of perovskite devices, precise device design and expert interface engineering are essential. In this study, we utilized first-principles simulations to investigate the structural, electrical, and optical characteristics of the interfaces between MAPbI3 and Ti3C2T2 (T = Cl, Br, I). Our computed charge density differences indicate that the internal electric field of MAPbI3/Ti3C2T2 promotes the transfer and separation of photoinduced electrons and holes. Furthermore, the heterostructures exhibit enhanced optical absorption, with higher absorption intensity observed in the visible band. Notably, the PbI2/Ti3C2Br2 interface shows the strongest cohesive energy, charge transfer, and optical absorption among the interfaces investigated. These findings provide detailed insights into the atomic-level interfacial properties of MAPbI3/Ti3C2T2 and offer valuable theoretical recommendations for the development of novel perovskite devices.
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关键词
Ti3C2T2 MXene,MAPbI3,Perovskite materials,Electron transport layer,DFT calculations
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