离子液体加入MAPb0.5Sn0.5I3钙钛矿:用DFT计算分析其性质和光电子性能

IF 2.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Technology Pub Date : 2023-09-12 DOI:10.1080/10667857.2023.2254137

Manala Tabu Mbumba, Mina Guli, Muhammad Waleed Akram, Yujing Zhang, Yifan Yang

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Ionic liquid addition to the MAPb_0.5Sn_0.5I₃ perovskites: the properties and optoelectronic performance analysis using DFT calculations

ABSTRACT The characteristics and performance of perovskites are adversely impacted by the presence of a Sn metal at high-temperature conditions. In this study, CASTEP analysis and density functional theory are used to examine the impact of 1-butyl-3-methylimidazolium bromine ionic liquid in enhancing the features of Pb-Sn halide perovskite alloys. According to the study’s findings, the ionic liquid device has better electronic, optical, mechanical, and thermodynamic properties than the control sample because it can anchor the MA cation through hydrogen bonding and can reduce the grain boundaries of the perovskite film, making it tolerable up to high temperatures above 80°C. In comparison to the control device, the ionic liquid perovskites’ photovoltaic characteristics were also improved. This research lays the way for the development of Pb-Sn alloys with enhanced characteristics that are likely to result in the development of stable and effective lead-free perovskite solar cells.

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来源期刊

Materials Technology 工程技术-材料科学：综合

CiteScore

6.00

自引率

9.70%

发文量

105

审稿时长

8.7 months

期刊介绍： Materials Technology: Advanced Performance Materials provides an international medium for the communication of progress in the field of functional materials (advanced materials in which composition, structure and surface are functionalised to confer specific, applications-oriented properties). The focus is on materials for biomedical, electronic, photonic and energy applications. Contributions should address the physical, chemical, or engineering sciences that underpin the design and application of these materials. The scientific and engineering aspects may include processing and structural characterisation from the micro- to nanoscale to achieve specific functionality.