CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr3 for photovoltaic and solar cell applications

Arif, Hina; Tahir, Muhammad Bilal; Almutairi, Badriah S.; Khalid, Iqra; Sagir, Muhammad; Ali, H. Elhosiny; Alrobei, Hussein; Alzaid, Meshal

doi:10.1016/j.inoche.2023.110474

Cited by 26 publications

(2 citation statements)

References 22 publications

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“…The photon-energy-intensive coefficients of absorption for the stressed Ca 3 AsBr 3 structures are shown in Figure a. Because it shows the largest wavelength that a material can absorb, the first absorption peak appears to be the most important in photovoltaic applications. , Because photovoltaics employ this information, it is significant. Ca 3 AsBr 3 had very poor absorption characteristics in the near-visible region of the optical spectrum in the absence of any external stress, as seen in Figure a.…”

Section: Resultsmentioning

confidence: 99%

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

Ul Islam,

Das,

Khadka

et al. 2024

ACS Omega

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Inorganic metal halide solar cells made from perovskite stand out for having outstanding efficiency, cheap cost, and simple production processes and recently have generated attention as a potential rival in photovoltaic technology. Particularly, lead-free Ca 3 AsBr 3 inorganic materials have a lot of potential in the renewable industry due to their excellent qualities, including thermal, electric, optoelectronic, and elastic features. In this work, we thoroughly analyzed the stress-driven structural, mechanical, electrical, and optical properties of Ca 3 AsBr 3 utilizing first-principles theory. The unstressed planar Ca 3 AsBr 3 compound's bandgap results in 1.63 eV, confirming a direct bandgap. The bandgap within this compound could have changed by applying hydrostatic stress; consequently, a semiconductorto-metallic transition transpired at 50 GPa. Simulated X-ray diffraction further demonstrated that it maintained its initial cubic form, even after external disruption. Additionally, it has been shown that an increase in compressive stress causes a change of the absorption spectra and the dielectric function with a red shift of photon energy at the lower energy region. Because of the material's mechanical durability and increased degree of ductility, demonstrated by its stress-triggered mechanical characteristics, the Ca 3 AsBr 3 material may be suitable for solar energy applications. The mechanical and optoelectronic properties of Ca 3 AsBr 3 , which are pressure sensitive, could potentially be advantageous for future applications in optical devices and photovoltaic cell architecture.

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Section: Resultsmentioning

confidence: 99%

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

Ul Islam,

Das,

Khadka

et al. 2024

ACS Omega

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show abstract

“…First-principles calculations are widely used to simulate the effects of doping on crystal structure stability, elasticity, and electronic structure. [9,10] Xudong Ran et al [11] calculated structural stability and mechanical properties of Ta-W-Hf alloys. The work shows structural stability, electronic structure, and elastic anisotropy are changing with the increase in W content.…”

Section: Introductionmentioning

confidence: 99%

Study on Structures Stability, Mechanical Properties, and Electronic Properties of Alloy Ag–Au–Al: First‐Principles Calculations and Experiments

Han,

Liu,

Zhou

2023

Cryst. Res. Technol.

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In this paper, the silver–gold–aluminum alloy is prepared, and its effect on the microstructure and properties is observed by changing the content of aluminum. SEM observes the surface morphology, EDS (Energy Dispersive Spectrometer) detects the related tissue composition, and XRD (X‐ray Diffraction) verifies the composition. Ternary alloys are tested for hardness and resistivity. The results show that Ag‐15wt.%Au‐14wt.%Al alloy has the highest hardness. The resistivity test shows that Ag‐15wt.%Au‐18wt.%Al alloy has the lowest resistivity. The change in Al content improves the alloy's mechanical properties and electrical conductivity. This paper uses the first‐principles calculation based on density functional theory to prove the structural stability from the atomic point of view. The mechanical properties, electrical properties, and thermodynamic properties of Ag‐Au‐Al ternary alloys are systematically studied, including elastic constants, elastic modulus (including bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio ν), Vickers hardness. The mechanical properties of the single crystal are evaluated by Cauchy pressure, Pugh criterion, shear anisotropy factor, and directional Young's modulus, and the Debye temperature is calculated. The calculation results are in good agreement with the experiment. The research in this paper provides a new idea for studying the properties of new bonding wires.

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Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study

Lakhdar,

Anissa,

Radouan

et al. 2023

Opt Quant Electron

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CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr3 for photovoltaic and solar cell applications

Cited by 26 publications

References 22 publications

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

Study on Structures Stability, Mechanical Properties, and Electronic Properties of Alloy Ag–Au–Al: First‐Principles Calculations and Experiments

Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study

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CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr3 for photovoltaic and solar cell applications

Cited by 26 publications

References 22 publications

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca3AsBr3: An Ab Initio Investigation

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca3AsBr3: An Ab Initio Investigation

Study on Structures Stability, Mechanical Properties, and Electronic Properties of Alloy Ag–Au–Al: First‐Principles Calculations and Experiments

Structural, electronic, elastic, optical and thermoelectric properties of ASiCl3 (A = Li, Rb and Cs) chloroperovskites: a DFT study

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Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation