Bismuth-based halide double perovskite Cs2KBiCl6:Disorder and luminescence

Pan Liu ¹Yanming Sun ¹Alberto J.Fernández-Carrión ¹Bowen Zhang ¹Hui Fu ²Lunhua He ³Xing Ming ⁴Congling Yin ¹Xiaojun Kuang⁵

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作者信息

1. MOE Key Laboratory of New Processing Technology for Nonferrous Metal and Materials,Guangxi Key Laboratory of Optic and Electronic Materials and Devices,College of Materials Science and Engineering,Guilin University of Technology,Guilin 541004,China
2. Analytical Instrumentation Center,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China
3. Spallation Neutron Source Science Center,Dongguan 523803,China;Chinese Academic of Science,Institute of Physics,Beijing National Laboratory for Condensed Matter Physics,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China
4. College of Science,Guilin University of Technology,Guilin 541004,China
5. MOE Key Laboratory of New Processing Technology for Nonferrous Metal and Materials,Guangxi Key Laboratory of Optic and Electronic Materials and Devices,College of Materials Science and Engineering,Guilin University of Technology,Guilin 541004,China;College of Chemistry and Bioengineering,Guilin University of Technology,Guilin 541004,China
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Abstract

A new bismuth-based halide double perovskite Cs2KBiCl6 was isolated successfully through solid-state re-actions and investigated using X-ray and neutron diffraction.Rather than an ordered structure,the crystal structure consists of shifted Cs,K,Bi,and Cl sites from the ideal positions with fractional occupancy in compensation,leading to variable local coordination of Cs+ions,as revealed by 133Cs solid-state nuclear magnetic resonance spectroscopy.Cs2KBiCl6 displays volume hysteresis at 5-298K range upon heating and cooling.The Cs2KBiCl6 has a direct bandgap of 3.35(2)eV and red-shift luminescence of around 600 nm upon Mn doping compared with the Na analogue.The stabilization of disordered structure in Cs2KBiCl6 is related to two factors including the large-sized K+cation which prefers to coordinate with more than six Cl-,and the Bi3+with 6s2 lone pair which has a preference for a local asymmetric environ-ment.These findings could have general application and help to understand the structure and property of halide perovskites.

Key words

Halide perovskite/Double perovskite/Luminescence/Disordered structure/Direct bandgap

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基金项目

国家自然科学基金(22090043)

国家自然科学基金(22161014)

广西自然科学基金(2019GXNSFGA245006)

广西自然科学基金(2020GXNSFAA297220)

Foundation of Guilin University of Technology(GUTQDJJ2018115)

出版年

2024

中国化学快报(英文版)

中国化学会

中国化学快报(英文版)

CSTPCDCSCD

影响因子：0.771

ISSN：1001-8417

参考文献量56

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