Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 48, Pages 27053-27058Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b10629
Keywords
-
Funding
- National Natural Science Foundation of China [11504146]
Ask authors/readers for more resources
The crystal structures, elastic, anisotropy, and optical properties of zero-dimension perovskite Cs4BX6 (B = Pb, Sn; X = Cl, Br, I) compounds are investigated by first-principles calculations. The moduli of Cs4BX6 become lower in accordance with the order of Cl, Br, and I, and the moduli of tin-based compounds are larger than lead-based compounds. These two rules apply to other halide perovskites. Besides, Cs4BX6 compounds present obvious mechanical anisotropy and poor ductility. For optical properties, the alignment of PbX6 octahedra dictates the optical transition behavior of perovskite materials and pure Cs4BX6 compounds are candidates for ultraviolet devices due to the large band gaps. For the green emission of Cs4PbBr6, we believe the easily formed CsPbBr3 quantum dots or the defect level from vacancies, dislocations, and interstitial hydroxyl may be the main reason.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available