Insights into the relationship between ferroelectric and photovoltaic properties in CsGeI<sub>3</sub> for solar energy conversion

Chelil, N.; Sahnoun, M.; Benhalima, Z.; Larbi, R.; Eldin, Sayed M.

doi:10.1039/d2ra06860e

Cited by 10 publications

(3 citation statements)

References 72 publications

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“…The spectroscopy limited maximum efficiency (SLME) method is used to calculate the maximum theoretical power conversion efficiency of solar cells. Theoretically, the maximum solar cell efficiency is defined as [22,45,46]…”

Section: Calculation Of Power Conversion Efficiencymentioning

confidence: 99%

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Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Zhong,

Luo,

Pan

et al. 2024

Phys. Scr.

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Ferroelectric photovoltaic materials with intrinsic spontaneous polarization have attracted great attention because the ferroelectric polarization can promote the directional migration of electrons and holes, and reduce the trend of carrier recombination. Recently, the evidence of ferroelectricity in the typical three-dimensional all-inorganic halide perovskites CsGeX3, with band gaps of 1.6 eV to 2.3 eV has been confirmed. But the spontaneous polarization of ferroelectric perovskite CsGeX3 is ~10 to 20 μc/cm2 which is weaker than that of ABO3 (~26 to 75 μc/cm2). Strain engineering has a significant influence on the ferroelectric polarization of semiconductor materials by controlling the lattice scaling and the internal atomic spacing. Hence, in this work, strain engineering is introduced to enhance the ferroelectric polarization and maintain the photovoltaic properties of ferroelectric perovskite CsGeBr3. In this paper, we studied the ferroelectric polarization and photoelectric properties of ferroelectric perovskite CsGeBr3 under different triaxial compressive strain based on first-principle calculations. The calculated results show that when the applied compressive strain increases from 0% to -4%, the spontaneous polarization of ferroelectric perovskite CsGeBr3 increases from 14.23 μc/cm2 to 51.61 μc/cm2, and the band gap reduces from 2.3631 eV to 1.5310 eV. The effective mass of electrons and holes gradually reduces, exciton binding energies decrease from 48 meV to 5 meV, and the optical absorption coefficient is strongly enhanced from 3×105 cm-1 to 5×105 cm-1 in visible range. Besides, the power conversion efficiency(PCE) of CsGeBr3 is significantly increased from 16.95% to 26.77%. Therefore, the results indicate that the application of compressive strain can increase the ferroelectric polarization and even improve the original photovoltaic performance of ferroelectric perovskite CsGeBr3. Our theoretical calculations can provide useful insights and beneficial guidance into experimental studies of ferroelectric perovskites in photoelectric applications.

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Section: Calculation Of Power Conversion Efficiencymentioning

confidence: 99%

“…The emergence of all-inorganic ferroelectric halide perovskite has thus opened a new chapter in ferroelectric research. Previous studies have shown that strain engineering is an effective approach to improving the ferroelectricity of materials [22][23][24]. Many researchers have explored the effect of strain on ferroelectric perovskite.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Zhong,

Luo,

Pan

et al. 2024

Phys. Scr.

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“…1 Chelil et al demonstrated that CsGeI 3 exhibits a large shift current bulk photovoltaic effect of up to 40 μA V −2 in the visible region. 20 Yin et al used Keldysh nonequilibrium Green's function (NEGF) formalism to demonstrate the feasibility of spin, ferroelectric, and optical interactions, which are further detected by a photovoltaic effect in La 2/3 Sr 1/3 MnO 3 /BiFeO 3 /Fe 4 N multiferroic tunnel junctions (MFTJs). 21 However, the impact of ferroelectric polarization on the photocurrent in CsGeX 3 remains unclear at present.…”

Section: Introductionmentioning

confidence: 99%

Polarization Controlled Photocurrent in Perovskite CsGeX₃ (X = Cl, Br, I)

Chen,

Luo,

Liu

et al. 2023

J. Phys. Chem. C

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Solution-Free Melt-Grown CsGeI3 Polycrystals for Lead-Free Perovskite Photovoltaics: Synthesis, Characterization, and Theoretical Insights

Panjikaran,

Pramitha,

Mishra

et al. 2024

J. Electron. Mater.

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Inorganic lead-free metal halide perovskites are being rigorously explored as a substitute for organic lead-based materials for various energy device applications. Germanium as a replacement for lead has been proven to give exemplary results theoretically, and there have been promising results. The current work presents the investigation of CsGeI3 (CGI) polycrystals grown using a solution-free melt-growth technique with low-cost precursors. A soak-ramp profile was designed to synthesize polycrystalline powders, which were evaluated for stability. X-ray diffraction and Raman spectroscopy analysis suggest the formation of CsGeI3 perovskite powders, matching the reported literature. Diffuse reflectance spectroscopy measurements showed the bandgap of the polycrystals to be around 1.6 eV. A prominent photoluminescence peak was obtained at 767 nm. The powders were examined using thermogravimetric analysis to assess the thermal degradation pathways. The as-grown inorganic perovskite polycrystals were relatively stable during storage under ambient conditions. Theoretical studies were also carried out to support the experimental data. Calculations were performed with different approximations, including local density approximation (LDA), generalized gradient approximation (GGA), and Heyd–Scuseria–Ernzerhof (HSE) approximation, out of which the HSE approximation yielded the most accurate results that matched the experimental findings. Moreover, for the CGI device with Ag electrodes simulated using SCAPS-1D software, highest incident photon-to-electron conversion efficiency was observed. The obtained optical and structural properties indicate the suitability of the synthesized CsGeI3 perovskite polycrystals for photovoltaic applications, specifically solar cells and light-emitting diodes.

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Insights into the relationship between ferroelectric and photovoltaic properties in CsGeI₃ for solar energy conversion

Abstract: In addition to its favorable band gap and strong absorption, CsGeI3 exhibits a large shift current bulk photovoltaic effect of up to 40 μA V−2 in the visible region.

Cited by 10 publications

References 72 publications

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Polarization Controlled Photocurrent in Perovskite CsGeX₃ (X = Cl, Br, I)

Solution-Free Melt-Grown CsGeI3 Polycrystals for Lead-Free Perovskite Photovoltaics: Synthesis, Characterization, and Theoretical Insights

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Insights into the relationship between ferroelectric and photovoltaic properties in CsGeI3 for solar energy conversion

Abstract: In addition to its favorable band gap and strong absorption, CsGeI3 exhibits a large shift current bulk photovoltaic effect of up to 40 μA V−2 in the visible region.

Cited by 10 publications

References 72 publications

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr3 based on first-principle calculations

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr3 based on first-principle calculations

Polarization Controlled Photocurrent in Perovskite CsGeX3 (X = Cl, Br, I)

Solution-Free Melt-Grown CsGeI3 Polycrystals for Lead-Free Perovskite Photovoltaics: Synthesis, Characterization, and Theoretical Insights

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Insights into the relationship between ferroelectric and photovoltaic properties in CsGeI₃ for solar energy conversion

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Theoretical study on photoelectric properties of ferroelectric photovoltaic perovskite CsGeBr₃ based on first-principle calculations

Polarization Controlled Photocurrent in Perovskite CsGeX₃ (X = Cl, Br, I)