Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb2(Cl1- xBr x)5

Yibao Chen; Maxim S Molokeev; Victor V Atuchin; Ali H Reshak; Sushil Auluck; Zeyad A Alahmed; Zhiguo Xia

doi:10.1021/acs.inorgchem.8b01572

Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb₂(Cl_{1- x}Br _x)₅

Inorg Chem. 2018 Aug 6;57(15):9531-9537. doi: 10.1021/acs.inorgchem.8b01572. Epub 2018 Jul 16.

Authors

Yibao Chen¹, Maxim S Molokeev^{2

3

4}, Victor V Atuchin^{5

6

7}, Ali H Reshak^{8

9}, Sushil Auluck¹⁰, Zeyad A Alahmed⁹, Zhiguo Xia¹

Affiliations

¹ The Beijing Municipal Key Laboratory of New Energy Materials and Technologies, School of Materials Sciences and Engineering , University of Science and Technology Beijing , Beijing 100083 , P. R. China.
² Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center, Krasnoyarsk Scientific Center , Siberian Branch of the Russian Academy of Sciences , Krasnoyarsk 660036 , Russia.
³ Siberian Federal University , Krasnoyarsk 660041 , Russia.
⁴ Department of Physics , Far Eastern State Transport University , Khabarovsk 680021 Russia.
⁵ Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics , Siberian Branch of the Russian Academy of Sciences , Novosibirsk 630090 , Russia.
⁶ Functional Electronics Laboratory , Tomsk State University , Tomsk 634050 , Russia.
⁷ Laboratory of Single Crystal Growth , South Ural State University , Chelyabinsk 454080 , Russia.
⁸ New Technologies Research Centre , University of West Bohemia , Univerzitni 8 , Pilsen 30614 , Czech Republic.
⁹ Department of Physics and Astronomy, College of Science , King Saud University , P.O. Box 2455, Riyadh 11451 , Saudi Arabia.
¹⁰ National Physical Laboratory , Council of Scientific and Industrial Research , Dr. K. S. Krishnan Marg , New Delhi 110012 , India.

PMID: 30010332
DOI: 10.1021/acs.inorgchem.8b01572

Abstract

Exploring new perovskite-related solid-state materials and the investigating composition-dependent structural and physical properties are highly important for advanced functional material development. Herein, we present the successful hydrothermal synthesis of tetragonal CsPb₂Cl₅ and the anion-exchange phase formation of CsPb₂(Cl_{1- x}Br _x)₅ ( x = 0-1) solid solutions. The CsPb₂(Cl_{1- x}Br _x)₅ crystal structures, which crystallize in the tetragonal system, space group I4/ mcm, with parameters similar to those of CsPb₂Cl₅, have been determined by Rietveld analysis. The optical band gap was obtained by UV-vis spectroscopy, and the band structure was further calculated by the full-potential method within the generalized gradient approximation. It was revealed that the band gap in CsPb₂(Cl_{1- x}Br _x)₅ solid solutions can be tuned over the range of 4.5-3.8 eV by anion substitution.