Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 27, Pages 15214-15219Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b04875
Keywords
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Funding
- National Natural Science Foundation of China [51602211, 11674237]
- National Key Research and Development Program of China [2016YFB0700700]
- Natural Science Foundation of Jiangsu Province of China [BK20160299]
- National Young Talent 1000 Program
- Jiangsu Double Talent Program
- Suzhou Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, China
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Halide perovskites, with prototype cubic phase ABX(3), undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a comprehensive investigation of all of the possible octahedral tilting in 18 halide perovskites ABX(3) (A = Cs, Rb, and K; B = Pb and Sn; and X = I, Br, and Cl) and found that the stabilization energies, i.e., energy differences between cubic and the most stable tilted phases, are linearly correlated with the tolerance factor t. Moreover, the tilt energies, i.e., energy differences between cubic and various tilted phases, are linearly correlated with the change of atomic packing fractions (Delta eta), indicating the importance of the atomic packing fraction on the stabilities of distorted perovskites. This work may provide guidance for searching proper perovskite ABX(3) to extend distorted perovskite for wide applications, such as Stability AED(meV/atom) thermochromics.
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