journal article·2020-04-06

Doping Induces Structural Phase Transitions in All-Inorganic Lead Halide Perovskite Nanocrystals

Ju-Ping Ma, Jia-Kai Chen, Jun Yin, Bin-Bin Zhang, Qing Zhao, Yoshihiro Kuroiwa, Chikako Moriyoshi, Lili Hu, Osman M. Bakr, Omar F. Mohammed, Hong-Tao Sun

ACS Materials Letters· Volume 2· Issue 4
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Abstract

Doping engineering has emerged as one of the most powerful approaches to impart new optical and electronic properties to halide perovskite nanocrystals (NCs). However, the impact of dopants on the structure of perovskite NCs remains poorly understood. Here, we report on the finding of doping-induced structural phase transitions occurring in all-inorganic perovskite NCs. Using Ni2+-doped CsPbCl3 NCs as a model system, we show that Ni2+ doping causes the coexistence of dual subdomains of cubic and orthorhombic phases and inhibits the phase transition from cubic to orthorhombic in NCs with negligible atomic vacancies as the temperature decreases. Car–Parrinello molecular dynamics simulations reveal that the doping-induced structural phase transition results from the dopant-enabled release of lattice strain and a temperature-insensitive local structural change in the doped region of NCs. Since size mismatch between dopants and replaced ions widely exists in doped functional materials, our finding may not be limited to halide perovskite NCs, but could have implications even for other classes of doped NCs and bulk materials.
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Research context

OpenAlex topics: Perovskite Materials and Applications · Solid-state spectroscopy and crystallography · Quantum Dots Synthesis And Properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai, 201800, China

Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China

College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Jiangsu 215123, China

Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Kingdom of Saudi Arabia

Department of Physical Science, Hiroshima University, Higashihiroshima, Hiroshima 739-8526, Japan

Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, No. 1, Sub-Lane Xiangshan, Xihu District, Hangzhou, 310024, China

Funding

National Natural Science Foundation of China · Priority Academic Program Development of Jiangsu Higher Education Institutions

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