A New Zero-Dimensional (CsK<sub>2</sub>)BiCl<sub>6</sub> Metal Halide: Boosting Emission via B-Site Mn-Doping
Jie Wu,
Shuai Zhang,
Jun Yan,
Bingsuo Zou,
Ruosheng Zeng
Affiliations
Jie Wu
School of Physical Science and Technology, MOE Key Laboratory of New Processing Technology for Non-Ferrous Metals and Materials, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, Guangxi University, Nanning 530004, China
Shuai Zhang
School of Physical Science and Technology, MOE Key Laboratory of New Processing Technology for Non-Ferrous Metals and Materials, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, Guangxi University, Nanning 530004, China
Jun Yan
School of Physical Science and Technology, MOE Key Laboratory of New Processing Technology for Non-Ferrous Metals and Materials, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, Guangxi University, Nanning 530004, China
Bingsuo Zou
School of Physical Science and Technology, MOE Key Laboratory of New Processing Technology for Non-Ferrous Metals and Materials, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, Guangxi University, Nanning 530004, China
Ruosheng Zeng
School of Physical Science and Technology, MOE Key Laboratory of New Processing Technology for Non-Ferrous Metals and Materials, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, Guangxi University, Nanning 530004, China
The A site of zero-dimensional (0D) metal halides A3BiCl6 can be replaced by Cs and/or K, thus, four possible 0D A3BiCl6 forms exist, such as (Cs2K)BiCl6, (CsK2)BiCl6, K3BiCl6 and Cs3BiCl6. It is well known that Cs3BiCl6 has been reported. We predict that both (Cs2K)BiCl6 and K3BiCl6 do not have enough structural and thermodynamic stability, but (CsK2)BiCl6 should be a 0D stable A3BiCl6 candidate based on density functional theory (DFT). Furthermore, 0D (CsK2)BiCl6 metal halide was experimentally prepared by the solvothermal method. Though (CsK2)BiCl6 metal halide exhibits an indirect bandgap and poor luminescence properties, the emission can be boosted by B-site Mn-doping due to the efficient energy transfer from self-trapped excitons (STE) to the d-state of Mn ions. Our results enrich the family of 0D bi-based metal halides and provide guidance for the regulation of the structural and optical properties of metal halides.
