Tuning of the bandgap of Rb2ScAgX6 (X = Cl, Br, I) double perovskites through halide ion replacement for solar cell applications

Asghar, Mazia; Zanib, Maiza; Khan, Muhammad Aslam; Niaz, Shanawer; Noor, N.A.; Dahshan, A.

doi:10.1016/j.mssp.2022.106819

Cited by 30 publications

(7 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Moreover, it can be distinguished whether the material is ductile or brittle by using Pugh's ratio (B/G) [76]. Pugh's ratio for CFO, ZFO, and AFO is greater than 1.75, which shows materials behavior is ductile.…”

Section: Sample a (å)mentioning

confidence: 99%

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

Haq,

Javed,

Mumtaz

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

The lack of comprehensive literature on the all-important aspect of the elasticity of spinel ferrites led to the hydrothermal synthesis of different (Co, Zn, Ag) spinel ferrites. IR spectroscopy revealed the characteristic absorption bands of metal-oxygen in all three compositions. The shifting of tetrahedral and octahedral bending vibrations towards higher frequencies owes to changes in inter-atomic and inter-ionic distances. Elastic parameters, wave velocities, and Debye temperature have been calculated using IR spectroscopy data. Elastic parameters have been higher for Co ferrites than Zn and Ag ferrites. The Poisson ratio seems to be consistent for different spinel ferrites. Shear wave velocity has been found to be higher than longitudinal wave velocity because perpendicular particle vibrations take higher energy than parallel vibrations. Wave velocities have been found to be higher in Ag ferrites than in the other two compositions. Debye temperature follows the same trend as elastic parameters. Additionally, we have confirmed the mechanical stability of the Co, Zn, and Ag ferrites using the first-principles calculations in the density functional theory (DFT) approach framework. Interestingly, the Co/Zn/Ag ferrites exhibit semiconducting nature with a band gap of 3.96/3.66/0.71 ev. Our study could pave the way for next-generation spintronic devices.

show abstract

Section: Sample a (å)mentioning

confidence: 99%

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

Haq,

Javed,

Mumtaz

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…Therefore, large-scale computational studies have been conducted in recent years to explore alternative lead-free double perovskites with high efficiency and good stability. [11][12][13][14][15][16][17][18] The mixed-valence metal halide perovskite Cs 2 B I B III X 6 is another interesting case, where B is a metal cation with two valence states. For example, the pressure-induced phase transition was originally studied for Cs 2 Au I Au III X 6 (X = Cl, Br, I).…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, large-scale computational studies have been conducted in recent years to explore alternative lead-free double perovskites with high efficiency and good stability. 11–18…”

Section: Introductionmentioning

confidence: 99%

A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites A₂Au^IAu^IIIX₆ (A = Rb, Cs; X = Cl, Br, I)

Liu,

Zeng,

Peng

et al. 2023

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…They proposed the potential of forming Cs 2 InAg(Cl (6−x) Br x ) and here x<1 [25,26] using empirical study and Goldschmidt's laws. Several double perovskites have already been investigated for transport devices [27][28][29][30][31].…”

Section: Introductionmentioning

confidence: 99%

DFT investigations of optoelectronic and electronic transport properties of Li-based double perovskites for energy storage applications

2023

View full text Add to dashboard Cite

Because of their non-toxicity as well as environmental stability, Li-based double perovskites are an excellent choice for energy storage, optoelectronic, as well as thermoelectric uses. This density functional theory (DFT) study looks at the physical attributes of the Li2AgBiY6(Y = Cl, Br, I), which might benefit thermal and optoelectronics uses. The Born stability criteria, tolerance factor, and formation energy are calculated for structural stability in the cubic phase. The computed indirect band gaps for Li2AgBiY6(Y = Cl, Br, and I) ensure maximum UV and visible spectrum absorption. As a result, all of the double perovskites investigated are often utilized in optoelectronic purposes like solar cells, photo-catalysts, and LED. The electrical conductivity, thermal conductivity, and the Seebeck coefficient are used to investigate transport qualities. Li2AgBiY6(Y = Cl, Br, and I )compounds double perovskites having ZT indices 0.57 and 0.56, respectively, highlighting their importance for thermoelectric devices.

show abstract

Tuning of the bandgap of Rb2ScAgX6 (X = Cl, Br, I) double perovskites through halide ion replacement for solar cell applications

Cited by 30 publications

References 45 publications

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites A₂Au^IAu^IIIX₆ (A = Rb, Cs; X = Cl, Br, I)

DFT investigations of optoelectronic and electronic transport properties of Li-based double perovskites for energy storage applications

Contact Info

Product

Resources

About

Tuning of the bandgap of Rb2ScAgX6 (X = Cl, Br, I) double perovskites through halide ion replacement for solar cell applications

Cited by 30 publications

References 45 publications

Mechanical and thermal response of XFe2O4 (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

Mechanical and thermal response of XFe2O4 (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites A2AuIAuIIIX6 (A = Rb, Cs; X = Cl, Br, I)

DFT investigations of optoelectronic and electronic transport properties of Li-based double perovskites for energy storage applications

Contact Info

Product

Resources

About

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites A₂Au^IAu^IIIX₆ (A = Rb, Cs; X = Cl, Br, I)