First-principles study for comparison of the electronic and optic bandgaps of the CH3NH3Pb1-Y I3 (Y=Bi, x=0.00, 0.125) and CH3NH3Pb1-Y I3 (Y=Ca, Sr, x=0.125, 0.250) perovskites

Soykan, C.; Göçmez, Hasan

doi:10.1016/j.physb.2021.412897

Cited by 2 publications

(3 citation statements)

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“…[7] α(ω) equally accounts for the photon-induced processing of electrons from replete to unfilled states. [102] The α(ω) for the two substances is produced at 0 eV (see Figure 7). For Cs 2 SeCl 6 , Cs 2 SnCl 6 , Cs 2 TeCl 6 , Cs 2 TiCl 6 , Cs 2 ZrCl 6 , K 2 PdCl 6 , K 2 PtCl 6 , and K 2 SnCl 6 , the α(ω) acquires maximum values of 26.…”

Section: Resultsmentioning

confidence: 99%

“…[ 7 ] α ( ω ) equally accounts for the photon‐induced processing of electrons from replete to unfilled states. [ 102 ] The α ( ω ) for the two substances is produced at 0 eV (see Figure 7 ). For Cs 2 SeCl 6 , Cs 2 SnCl 6 , Cs 2 TeCl 6 , Cs 2 TiCl 6 , Cs 2 ZrCl 6 , K 2 PdCl 6 , K 2 PtCl 6 , and K 2 SnCl 6 , the α ( ω ) acquires maximum values of 26.4 × 10 4 , 24.0 × 10 4 , 24.2 × 10 4 , 26.6 × 10 4 , 25.2 × 10 4 , 25.4 × 10 4 , 25.1 × 10 4 , and 21.5 × 10 4 at 14.72, 14.75, 14.27, 14.49, 14.62, 13.5, 13.6, and 13.0 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…photon-induced processing of electrons from replete to unfilled states [102]. The α(ω) for the two substances is produced at 0 eV (see Figure7).…”

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confidence: 99%

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Electronic Structure and Optical Spectra of Halide Perovskites A₂BCl₆ [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

Berri

Bouarissa

2023

Physica Status Solidi (b)

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A precise and systematic analysis for A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] is performed to investigate structural stability as well as optical and electrical properties using pseudopotential plane wave method. The calculated lattice constants show consistency with the experimental results that ensure their structural stability. From the electronic band structure results, Cs2BCl6 (B = Se, Sn, Te, Ti, Zr) and K2BCl6 (B = Pd, Pt, Sn) are established to be within an energy bandgap that varies between 1.131 and 3.731 eV. The metallic behavior of the materials for Cs2BCl6 (B = Ta, W) and K2BCl6 (B = Ta, W, Mn, Mo, Os, Re, Ru, Ta, Tc) is confirmed showing the presence of conducting characteristics. The dielectric function is large in the near‐ultraviolet region (3.10–4.13 eV). The extinction coefficient of A2BCl6 has the ability to work for implementations like Bragg's reflectors, optical and optoelectronic devices. The optical parameters of A2BCl6 disclose that the working constructions have an elevated dielectric constant. Analysis of the electronic and optical properties demonstrates that these double‐perovskite materials are suitable for photovoltaic and optoelectronic applications.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Electronic Structure and Optical Spectra of Halide Perovskites A₂BCl₆ [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

Berri

Bouarissa

2023

Physica Status Solidi (b)

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First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications

Berri,

Bouarissa

2024

OPJ

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First-principles study for comparison of the electronic and optic bandgaps of the CH3NH3Pb1-Y I3 (Y=Bi, x=0.00, 0.125) and CH3NH3Pb1-Y I3 (Y=Ca, Sr, x=0.125, 0.250) perovskites

Cited by 2 publications

References 18 publications

Electronic Structure and Optical Spectra of Halide Perovskites A₂BCl₆ [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

Electronic Structure and Optical Spectra of Halide Perovskites A₂BCl₆ [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications

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First-principles study for comparison of the electronic and optic bandgaps of the CH3NH3Pb1-Y I3 (Y=Bi, x=0.00, 0.125) and CH3NH3Pb1-Y I3 (Y=Ca, Sr, x=0.125, 0.250) perovskites

Cited by 2 publications

References 18 publications

Electronic Structure and Optical Spectra of Halide Perovskites A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

Electronic Structure and Optical Spectra of Halide Perovskites A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications

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Product

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Electronic Structure and Optical Spectra of Halide Perovskites A₂BCl₆ [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

Electronic Structure and Optical Spectra of Halide Perovskites A₂BCl₆ [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications