Journal
CHEMICAL PHYSICS LETTERS
Volume 716, Issue -, Pages 76-82Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2018.12.011
Keywords
First-principles; RbSnCl3; Electronic properties; Photocatalytic properties
Funding
- National Natural Science Foundation of China [11604008]
- BUCT Fund for Disciplines Construction [XK1702]
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The structural, electronic and optical properties of RbSnCl3 are investigated by the first-principles calculations. Two new phases of Cm and Imm2 are predicted and the phonon spectrum are analyzed, which shows that the two phases are all dynamically stable. The band edge positions show that the two phases conform to the criteria of photocatalysts for water splitting, and strains are added to the two phases. The results show that strains can effectively tune the bandgaps and RbSnCl3 is potential candidate for solar energy conversion and photocatalytic water splitting.
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