First-principles study of anion diffusion in lead-free halide double perovskites

2018 ◽  
Vol 20 (37) ◽  
pp. 24339-24344 ◽  
Author(s):  
Chunfeng Lan ◽  
Shuai Zhao ◽  
Jingting Luo ◽  
Ping Fan
Keyword(s):  
First Principles ◽  
Lead Free ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
First Principles Study ◽  
Anion Diffusion

In this work, halide ion diffusion in lead-free halide double perovskites Cs2AgBiX6 (X = Cl, Br), Cs2AgSbCl6 and Cs2AgInCl6 was investigated by first-principles calculations.

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.

First-principles study of lead-free double perovskites Rb2TeX6 (X = Cl, Br, and I) for solar cells and renewable energy

2021 ◽  
Vol 266 ◽  
pp. 115064
Author(s):  
Q. Mahmood ◽  
M.H. Alhossainy ◽  
M.S. Rashid ◽  
Tahani H. Flemban ◽  
Hind Althib ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Solar Cells ◽  
First Principles ◽  
Lead Free ◽  
Double Perovskites ◽  
First Principles Study

Stable lead-free Te-based double perovskites with tunable band gaps: a first-principles study

2019 ◽  
Vol 43 (37) ◽  
pp. 14892-14897 ◽  
Author(s):  
Diwen Liu ◽  
Qiaohong Li ◽  
Zhang Zhang ◽  
Kechen Wu
Keyword(s):  
First Principles ◽  
Environmentally Friendly ◽  
Band Gaps ◽  
Lead Free ◽  
Double Perovskites ◽  
First Principles Study ◽  
Light Absorber

Lead-free hybrid perovskites have attracted great attention as environmentally friendly light absorber layers.

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