First-principles study on the structural, elastic, electronic and optical properties of lead-free double perovskites Cs2CuBiX6 (X=I, Br, Cl)

2021 ◽  
pp. 102842
Author(s):  
De-Yuan Hu ◽  
Xian-Hao Zhao ◽  
Tian-Yu Tang ◽  
Li-Min Lu ◽  
Li Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Lead Free ◽  
Double Perovskites ◽  
Electronic And Optical Properties ◽  
First Principles Study

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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