First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells

2021 ◽  
Vol 118 (14) ◽  
pp. 141903
Author(s):  
Shi-Yu Liu ◽  
Meng Sun ◽  
Shuoxin Zhang ◽  
Shiyang Liu ◽  
De-Jun Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
Lead Free ◽  
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.

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

First-principles study on CH3NH3PbI3 materials for perovskite solar cells

2018 ◽  
Vol 550 ◽  
pp. 347-353
Author(s):  
Shengzhao Wang ◽  
Jianliang Qiao ◽  
Yuan Xu ◽  
Xinfeng Guo ◽  
Chunjuan Nan
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Study

scholarly journals Photo-energy Conversion Efficiency of CH3NH3PbI3/C60 Heterojunction Perovskite Solar Cells from First-principles

2021 ◽  
Author(s):  
Khian-Hooi Chew ◽  
Riichi Kuwahara ◽  
Kaoru Ohno
Keyword(s):  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
Energy Conversion Efficiency ◽  
Potential Candidate ◽  
Next Generation ◽  
First Principles Study ◽  
Halide Perovskites

Halide perovskites have emerged as the most potential candidate for the next-generation solar cells. In this work, we conduct a comprehensive first-principles study on the photo-energy conversion efficiency (PCE) of...

Stable lead-free perovskite solar cells: A first-principles investigation

2020 ◽  
Vol 239 ◽  
pp. 118493 ◽  
Author(s):  
Rongjian Sa ◽  
Wenying Zha ◽  
Zuju Ma ◽  
Rusheng Yuan ◽  
Diwen Liu
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
Lead Free

The atomic size effect on hybrid inorganic–organic perovskite CH3NH3BI3 (B = Pb, Sn) from first-principles study

2017 ◽  
Vol 31 (12) ◽  
pp. 1750139 ◽  
Author(s):  
Qing-Yuan Chen ◽  
Ming-Yang Liu ◽  
Yang Huang ◽  
Chao Cao ◽  
Yao He
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Size Effect ◽  
First Principles ◽  
High Efficiency ◽  
Perovskite Solar Cells ◽  
Dye Sensitized Solar Cells ◽  
Valence Band Maximum ◽  
First Principles Calculation ◽  
Atomic Size

The inorganic–organic perovskite CH3NH3PbI3 is a hot research material owing to its outstanding performances as one light absorbing layer of solid-state dye-sensitized solar cells. In this study, we focused on the atomic size effect on CH3NH3BI3 (B = Sn, Pb), provided the best atomic size with which CH3NH3BI3 absorbs widest range of different wavelengths of light, by first-principles calculation. We found that the halogen I–p states are mainly composed of the valence band maximum (VBM) of CH3NH3BI3, and the cation B–p states are primarily composed of the conduction band minimum (CBM). Besides, the bandgap of CH3NH3BI3 decreases and absorptive capacities of different wavelengths of light expand when we reduced the size of the atom and changed B atom from Pb to Sn during the change of suitable range. From all of the above, it is discovered that when the atomic size is 20% less than the normal size, CH3NH3PbI3 has the best optical properties, and its light-absorption range is the widest among all sizes of CH3NH3BI3 compounds. All these results reveal that the stress and strain on CH3NH3BI3 change the atomic size which leads to alteration of bandgap and optical properties in high-efficiency solar cells among all CH3NH3BI3 compounds, namely we can enhance the efficiency of the inorganic–organic perovskite solar cells by setting up suitable pressure on the material in future.

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