Electronic and optical properties of CsGeX<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1017" altimg="si35.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>M (X ,M = Br, Cl, I) perovskites for solar cell applications: First-principles study using PBE and TB-mBJ potentials

Elfatouaki, F.; Farkad, O.; Ibnouelghazi, E.A.; Abouelaoualim, D.; Outzourhit, A.

doi:10.1016/j.mssp.2022.106488

Cited by 19 publications

(1 citation statement)

References 39 publications

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“…It is known that the bandgap varies from one phase to another [48]. Another reason is that DFT calculations still have limits in producing exact band gaps for halide perovskites [49][50][51], even though hybrid functionals are employed.…”

Section: Band Gapsmentioning

confidence: 99%

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

McKinney

et al. 2023

J. Phys.: Condens. Matter

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Perovskite solar cells based on hybrid organic-inorganic lead halide materials have attracted immense interest in recent years due to their enhanced power conversion efficiency. However, the toxic lead element and unstable property of the material limit their applications. With first-principles calculations based on density functional theory, we studied a series of ten lead-free perovskite materials made of cesium, tin, and halogen elements, chlorine (Cl), bromine (Br), and iodine (I). We found that the relative concentrations of the halogen atoms determine the crystal structures and the relative stability of the halide perovskites. Chlorine tends to increase the structural stability, while iodine plays the role of reducing the band gaps of the mixed halide perovskites. Considering the stability and the requirement of suitable band gaps, we identify that, among the ten lead-free halide perovskites, CsSnCl2I, CsSnBr2I, CsSnClBrI, CsSnClI2, CsSnBrI2, and CsSnI3 are the appropriate choices for solar cell applications.

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Section: Band Gapsmentioning

confidence: 99%

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

McKinney

et al. 2023

J. Phys.: Condens. Matter

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Semiconducting-metallic phase transition with tunable optoelectronics and mechanical properties of halide perovskites TlGeX3 (X = F, Cl) under pressure

Marjaoui,

Ait Tamerd,

Zanouni

2023

J Mater Sci: Mater Electron

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Pressure-Induced Band Gap Shifting from Ultra-violet to Visible Spectrum of Non-toxic RbCaBr3 Cubic Perovskite for Enhancing Optoelectronic Applications

Hosen,

Islam,

Park

2024

J Inorg Organomet Polym

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Electronic and optical properties of CsGeX2M (X ,M = Br, Cl, I) perovskites for solar cell applications: First-principles study using PBE and TB-mBJ potentials

Cited by 19 publications

References 39 publications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

Semiconducting-metallic phase transition with tunable optoelectronics and mechanical properties of halide perovskites TlGeX3 (X = F, Cl) under pressure

Pressure-Induced Band Gap Shifting from Ultra-violet to Visible Spectrum of Non-toxic RbCaBr3 Cubic Perovskite for Enhancing Optoelectronic Applications

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Electronic and optical properties of CsGeX2M (X ,M = Br, Cl, I) perovskites for solar cell applications: First-principles study using PBE and TB-mBJ potentials

Cited by 19 publications

References 39 publications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

Semiconducting-metallic phase transition with tunable optoelectronics and mechanical properties of halide perovskites TlGeX3 (X = F, Cl) under pressure

Pressure-Induced Band Gap Shifting from Ultra-violet to Visible Spectrum of Non-toxic RbCaBr3 Cubic Perovskite for Enhancing Optoelectronic Applications

Contact Info

Product

Resources

About

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications