The new eco-friendly lead-free zirconate perovskites doped with chalcogens for solar cells: Ab initio calculations

Dahbi, S.; Tahiri, N.; Bounagui, O. El; Ez‐Zahraouy, H.

doi:10.1016/j.optmat.2020.110442

Cited by 30 publications

(8 citation statements)

References 34 publications

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“…Attempts were introduced in the literature to modulate the band gap, seeking visible absorption 23,24 . However, the wide band-gap BaTiO 3 is still very beneficial as a UV absorber 26,27 , especially in perovskite solar cells 28,29 , as reported in 20 . Another work utilized BaTiO 3 in perovskite thin films but with Si-doping 25 and other dopants 30 .…”

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confidence: 99%

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

Elmahgary

Mahran

Ganoub

et al. 2023

Sci Rep

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ABX3 perovskite-based materials have attracted research attention in various electronic and optoelectronic applications. The ability to tune the energy band gap through various dopants makes perovskites a potential candidate in many implementations. Among various perovskite materials, BaTiO3 has shown great applicability as a robust UV absorber with an energy band gap of around 3.2 eV. Herein, we provide a new sonochemical-assisted solid-phase method for preparing BaTiO3 thin films that optoelectronic devices can typically be used. BaTiO3 nano-powder and the thin film deposited on a glass substrate were characterized using physicochemical and optical techniques. In addition, the work demonstrated a computational attempt to optically model the BaTiO3 from the atomistic level using density functional theory to the thin film level using finite difference time domain Maxwell's equation solver. Seeking repeatability, the dispersion and the extinction behavior of the BaTiO3 thin film have been modeled using Lorentz-Dude (LD) coefficients, where all fitting parameters are listed. A numerical model has been experimentally verified using the experimental UV–Vis spectrometer measurements, recording an average root-mean-square error of 1.44%.

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confidence: 99%

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

Elmahgary

Mahran

Ganoub

et al. 2023

Sci Rep

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“…The optical properties are the keys to investigate the inter‐band transitions of DPHs semiconductors for photovoltaic devices 5,14,15,55 . It is worth mentioning that the optical properties were performed using WC(GGA) + TB‐mBJ + SOC functional, due to its high precision in the determination of the band structures for X 2 TeY 6 (X = Cs and Rb; Y = I, Br, and Cl).…”

Section: Resultsmentioning

confidence: 99%

“…The optical properties are the keys to investigate the inter-band transitions of DPHs semiconductors for photovoltaic devices. 5,14,15,55 It is worth mentioning that the optical properties were performed using WC(GGA) + TB-mBJ + SOC functional, due to its high precision in the determination of the band structures for X 2 TeY 6 (X = Cs and Rb; Y = I, Br, and Cl). Furthermore, the complex dielectric functions (the real ε 1 (ω) and imaginary ε 2 (ω) parts) are calculated to determine the optical parameters of X 2 TeY 6 using Kramer-Kronig equation as described above.…”

Section: Optical Propertiesmentioning

confidence: 99%

“…12 On the other hand, the toxicity and the poor stability of Pb limit their commercialization. 1,[13][14][15] Accordingly, the Pb free perovskite solar cells with high PCE are needed. Otherwise, several attempts have been made in order to substitute Pb element by inorganic metal cation such as; silver (Ag), 16 titanium (Ti), 17 tin (Sn), 18,19 copper (Cu), 20 bismuth (Bi), 21 Palladium (Pd), 22 Selenium (Se), 23 and tellurium (Te).…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, the high PCE of perovskite solar cells are composed of lead (Pb) which are rapidly enhanced from 3.8% in 2009 to 25.5 ± 0.8% in 2021 12 . On the other hand, the toxicity and the poor stability of Pb limit their commercialization 1,13‐15 . Accordingly, the Pb free perovskite solar cells with high PCE are needed.…”

Section: Introductionmentioning

confidence: 99%

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Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
43
0
3
0
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Summary In this paper, the crystal structures, thermodynamic stability, electronic densities of states, band structures, and optical properties of the nontoxic Pb‐free vacancy ordered double perovskites halides X2TeY6 (X = Cs, Rb, and Y = I, Br, Cl) were investigated using first‐principles calculations. It was found that at Γ point, the conduction band splits into two bands upon inclusion of spin‐orbit coupling (SOC) interaction for X2TeY6 compound. Besides, the highest occupied molecular orbital is unchanged for all studied compounds except that of X2TeI6, which is shifted from W to X point. Our findings appear to be well supported by the experimental data (Annalise E. Maughan et al., J Am Chem Soc. 2016;138:8453‐8464). This shows a contradiction with the theoretical work found by Malak Azmat Ali et al., Int. J. Energy Res. 2020;45:8448‐8455. Hence, the inclusion of SOC is crucial for the correct characterization of the electronic properties of the X2TeY6 compound. Otherwise, the absorption coefficients shift to the visible region by the substitution of Cl by Br and I ions. Thus, the excellent absorption coefficients percentages of Cs2TeI6 (62%‐75%) and Rb2TeI6 (57%‐76%) along the visible region, their suitable forbidden bands (1.422 eV for Cs2TeI6, and 1.469 eV for Rb2TeI6) and their high stabilities make both Cs2TeI6 and Rb2TeI6 as new potential candidates' compounds for single‐junction solar cells.

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Bandgap engineering of BaTi(O$$_{1-\text{x}}$$S$$_\text{x}$$)$$_{3}$$ as a function of sulfur concentration

Gómez-Rosales,

Flores-Sigala,

Molina-Ramírez

et al. 2023

J Mater Sci

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The new eco-friendly lead-free zirconate perovskites doped with chalcogens for solar cells: Ab initio calculations

Cited by 30 publications

References 34 publications

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
43
0
3
0
View full text Add to dashboard Cite

Bandgap engineering of BaTi(O$$_{1-\text{x}}$$S$$_\text{x}$$)$$_{3}$$ as a function of sulfur concentration

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The new eco-friendly lead-free zirconate perovskites doped with chalcogens for solar cells: Ab initio calculations

Cited by 30 publications

References 34 publications

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X 2 TeY 6 ( X = Cs , Rb , and Y = I , Br , Dahbi1, Tahiri2, Bounagui3 et al. 2022Intl J of Energy Research43030View full textAdd to dashboardCite

Bandgap engineering of BaTi(O$$_{1-\text{x}}$$S$$_\text{x}$$)$$_{3}$$ as a function of sulfur concentration

Contact Info

Product

Resources

About

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
43
0
3
0
View full text Add to dashboard Cite