Effect of the halogen substitution on the interfacial properties of MAPbI3 (110)/Ti3C2T2 (001): First-principles calculations

• Published in: Vacuum Vol. 215; p. 112381
• Main Authors: Fang, Liuru, Wang, Yuhua, Wang, Yitong, Li, Chengbo, Xue, Yuanbin, Bai, Xiaojing, Li, Jianxin, Guo, Yao
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.09.2023
• Subjects: DFT calculations; Electron transport layer; MAPbI3; Perovskite materials; Ti3C2T2 MXene; Ti3C2T2 MXene; Perovskite materials; Electron transport layer; MAPbI3; DFT calculations
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/j.vacuum.2023.112381

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. •The study focuses on analyzing the effects of halogen substitution on the interfacial properties of MAPbI3 (110)/Ti3C2T2 (001).•The interface bonding strength is related to the terminal types of MAPbI3 and the halogen types of Ti3C2T2.•The formation of bonds between Pb and halogens passivates defect states and improves charge extraction efficiency.•The PbI2/Ti3C2Br2 heterostructure has promising stability, significant charge transfer, and strong light absorption in the visible range.