Multiple Lattice Instabilities and Complex Ground State in Cs 2 Ag Bi Br 6

He, Xing; Krogstad, Matthew; Gupta, Mayanak K.; Lanigan-Atkins, Tyson; Mao, Chengjie; Ye, Feng; Liu, Yaohua; Hong, Tao; Chi, Songxue; Wei, Haotong; Huang, Jinsong; Rosenkranz, Stephan; Osborn, Raymond; Delaire, Olivier

doi:10.1103/PRXEnergy.3.013014

Title: Multiple Lattice Instabilities and Complex Ground State in ${Cs}_{2} {Ag Bi Br}_{6}$

Journal Article · 24 March 2024 · PRX Energy

DOI: https://doi.org/10.1103/PRXEnergy.3.013014 · OSTI ID:2328174

;

; Lanigan-Atkins, Tyson; Mao, Chengjie;

;

; Hong, Tao; Chi, Songxue; Wei, Haotong; Huang, Jinsong;

;

Metal-halide perovskites (MHPs) are attracting considerable interest for optoelectronic applications, with ${Cs}_{2} {Ag Bi Br}_{6}$ one of the main contenders among lead-free systems. ${Cs}_{2} {Ag Bi Br}_{6}$ crystallizes in a nominally double-perovskite structure, but exhibits a soft lattice with large atomic fluctuations characteristic of MHPs. While crucial to understand electron-phonon and phonon-phonon couplings, the spatiotemporal correlations of these fluctuations remain largely unknown. Here, we reveal these correlations using comprehensive neutron and x-ray scattering measurements on ${Cs}_{2} {Ag Bi Br}_{6}$ single crystals, complemented with first-principles simulations augmented with machine-learned neural-network potentials. We report the discovery of an unexpected complex modulated ground-state structure containing several hundred atoms, arising from a soft-phonon instability of the low-temperature tetragonal phase. Further, our experiments and simulations both reveal extensive correlated two-dimensional fluctuations of $Br$ octahedra at finite temperature, arising from soft optic phonons that are strongly broadened by anhamonicity, reflecting very shallow potential wells. These results provide new insights into the atomic structure and fluctuations in MHPs, critical to understand and control their thermal and optoelectronic properties. Published by the American Physical Society 2024

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; AC05-00OR22725; SC0019299; SC0019978

OSTI ID:: 2328174

Journal Information:: PRX Energy, Journal Name: PRX Energy Journal Issue: 1 Vol. 3; ISSN 2768-5608

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Multiple Lattice Instabilities and Complex Ground State in Cs 2 Ag Bi Br 6

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Title: Multiple Lattice Instabilities and Complex Ground State in ${Cs}_{2} {Ag Bi Br}_{6}$