scholarly journals First-principles study of (CsMA)NaSbX6 (MA = methylammonium; X = Cl, Br, I) organic–inorganic hybrid double perovskites for optoelectronic applications

2022 ◽  
Author(s):  
A. Johnson ◽  
F. Gbaorun ◽  
B. A. Ikyo
Keyword(s):  
First Principles ◽  
Double Perovskites ◽  
Inorganic Hybrid ◽  
First Principles Study ◽  
Optoelectronic Applications

scholarly journals First-Principles Study of (CsMA)NaSbX6 (MA= Methylammonium; X=Cl, Br, I) Organic-Inorganic Hybrid Double Perovskites For Optoelectronic Applications

2021 ◽  
Author(s):  
Austin Johnson ◽  
F. Gbaorun ◽  
B.A. Ikyo
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Double Perovskite ◽  
Dft Method ◽  
Optoelectronic Properties ◽  
Double Perovskites ◽  
Inorganic Hybrid ◽  
Optoelectronic Applications ◽  
High Absorption Coefficient ◽  
High Absorption

Abstract Significant interests have been drawn to organic-inorganic hybrid double perovskites towards the commercialization of Pb-free non-toxic perovskites because of their unique optoelectronic properties than their inorganic counterparts. In this study, the structural, electronic and optical properties as well as stability of (CsMA)NaSbX6(MA= methylammonium; X= Cl, Br, I) were investigated using first-principles density functional theory (DFT). Results of the DFT method reveal that the investigated compounds have tunable bandgaps, high absorption coefficients and high refractive indices. Findings also show that the iodide-based compound, (CsMA)NaSbI6 shows superior optoelectronic properties compared to the bromide and chloride- based compounds, (CsMA)NaSbBr6 and (CsMA)NaSbCl6. Specifically, results of the study predict the (CsMA)NaSbI6 organic-inorganic hybrid double perovskite to be a promising candidate for optoelectronic applications due to its high absorption coefficient (in the order of 106cm-1), dielectric constant (approx.4.43), imaginary part of the refractive index (2.83) as well as the high formation energy depicting its stability. These results can be utilized for synthesis of sustainable and non-toxic optoelectronic devices.

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 of the quasi-one-dimensional organic-inorganic hybrid perovskites (MV)AI3Cl2 ( MV=methylviologen ; A=Bi,Sb )

2021 ◽  
Vol 104 (7) ◽  
Author(s):  
Chao Wang ◽  
Yunlin Lei ◽  
Winnie Wong-Ng ◽  
Qiang Gu ◽  
Xingxing Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Inorganic Hybrid ◽  
One Dimensional ◽  
First Principles Study

scholarly journals Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study

2020 ◽  
Vol 7 (6) ◽  
pp. 065505
Author(s):  
Kazume Nishidate ◽  
Achy Adiko ◽  
Michiaki Matsukawa ◽  
Haruka Taniguchi ◽  
Arisa Sato ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Crystal Structures ◽  
First Principles ◽  
Double Perovskites ◽  
First Principles Study
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