Application of density functional theory in analyzing the structural, optoelectronic, and thermodynamics properties of RbCrCl3 and mixed NaGeCl2F perovskites: a first-principles approach

Indian Journal of Physics, Journal Year: 2025, Volume and Issue: unknown

Published: May 10, 2025

Language: Английский

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Insights Into to the KX (X = Cl, Br, I) Adsorption‐Assisted Stabilization of CsPbI₂Br Surface

Small, Journal Year: 2022, Volume and Issue: 18(29)

Published: June 26, 2022

Abstract Despite the excellent optoelectronic properties, organic‐inorganic hybrid perovskite solar cells (PSCs) still present significant challenges in terms of ambient stability. CsPbI 2 Br, a member all‐inorganic perovskites, may respond to this challenge because its inherent high stability against light, moisture, and heat, therefore has gained tremendous attraction recently. However, practical application Br is impeded by notorious phenomenon photoinduced halide segregation. Herein, applying first‐principles calculations, stability, electronic structure, defect ion‐diffusion properties stoichiometric (110) surface that with adsorption KX (X = Cl, I) are systematically investigated. It found adsorbed can serve as an external substitute halogen vacancies on surface, inhibiting segregation improving surface. The also eliminate deep‐level states caused antisites, thereby contributing promoted Br. mechanistic understanding passivation work lay foundation for future design PSCs optimized performance.

Language: Английский

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Tuning bandgap and optical properties of Pb-free perovskites RbGeX3 (X = Cl, Br and I) under pressure: a DFT study

Ukrainian Journal of Physical Optics, Journal Year: 2023, Volume and Issue: 24(3), P. 200 - 221

Published: Jan. 1, 2023

Language: Английский

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Efficient organic macrocyclic photosensitizers and hole transporting materials based on corrole-eugenol and phthalocyanine-eugenol conjugates: Synthesis, excited state properties, and solar cell applications

Dyes and Pigments, Journal Year: 2024, Volume and Issue: 224, P. 112030 - 112030

Published: Feb. 14, 2024

Language: Английский

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Optical and scintillation properties of (ClPEA)2PbCl4 crystals forming quantum well structures

Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, Journal Year: 2024, Volume and Issue: 549, P. 165291 - 165291

Published: Feb. 22, 2024

Language: Английский

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Patterning of Hybrid Metal Halide Perovskite via Printed Molecular Templates

Advanced Materials Technologies, Journal Year: 2024, Volume and Issue: 9(11)

Published: March 12, 2024

Abstract Patterning metal halide perovskite thin films is a necessary pathway to expand their optoelectronic applications. However, developing suitable patterning technique challenging as conventional lithographic processes are either detrimental the layer or lack compatibility with scalable fabrication used in manufacturing of printed electronics. In this work, complete bottom‐up method proposed based on de‐wetting from hydrophobic molecular template, which constrains ink directly crystallize selected hydrophilic regions. Octadecylphosphonic acid molecules template and effectively transferred onto metal‐oxide substrates via micro‐contact printing. This allows for low‐cost, rapid, micron‐scale films. Facile control over light transmittance demonstrated by adjusting amount exposed area corresponding spectral shape changes shift film's appearance toward being color‐neutral. Finally, method's scalability versatility shown fabricating 25 cm 2 patterned rigid flexible substrates.

Language: Английский

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Exploring the impact of antimony trisulfide (Sb2S3) doping on the optoelectronic functionality of hybrid CH3NH3PbI3 perovskite layers and solar cells

Optical Materials, Journal Year: 2024, Volume and Issue: 152, P. 115473 - 115473

Published: May 6, 2024

Language: Английский

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Patterned Liquid Crystal Polymer Thin Films Improved Energy Conversion Efficiency at High Incident Angles for Photovoltaic Cells

Polymers, Journal Year: 2024, Volume and Issue: 16(10), P. 1358 - 1358

Published: May 10, 2024

In this report, micro-patterned silicon semiconductor photovoltaic cells have been proposed to improve the efficiency in various incident sunlight angles, using homeotropic liquid crystal polymers. The anisotropic precursor solution based on a reactive mesogen has good flowing characteristics. It can be evenly coated solar cells’ surface by conventional spreading technique, such as spin coating. Once cured, polymers exhibit asymmetric transmittance properties. optical retardation characteristics of polymer films eventually determined applicable coating and curing parameters during processes. birefringence light then influences path divergence any encountered sunlight. This allows more photons enter active layers for absorption, resulting an increase photon-to-electron conversion, thus improving cell efficiency. new design is straightforward could allow patterns created scientific development. experimental results evidenced that energy conversion improved 2–3% cells, under direct or at no inclination, when prepared 5%. addition, much significantly 14–16% angle inclined 45°. unique patterned thin provide enhanced cells. further evaluated other applications.

Language: Английский

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Discovering the relationship between sulfide and selenide-based HTLs and cubic Ba3SbI3 solar cells with SCAPS-1D and machine learning modelling

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: unknown, P. 113782 - 113782

Published: Dec. 1, 2024

Language: Английский

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Experimental and Theoretical Investigation of the Synthesis, Electronic and Magnetic Properties of MnFe2O4 Spinel Ferrite

Energies, Journal Year: 2022, Volume and Issue: 15(22), P. 8386 - 8386

Published: Nov. 9, 2022

MnFe2O4 ferrite nanoparticle was synthesized via the sol–gel method, and structural, morphology magnetic characteristics were investigated. X-ray diffraction analysis showed that sample in a single phase with spinel-ferrite-like structure (space group Fd-3m). The scanning electron microscopy displayed homogenous spherical grains an agglomeration of particles. chemical composition determined by energy-dispersive spectroscopy shows absence any impurities. To understand role interaction spinel ferrites, structural properties have been explored theoretically. Based on first-principles methods density functional theory Monte Carlo simulations, hysteresis cycle has plotted. Using generalized gradient GGA-PBE approximation full-potential linearized augmented plane wave (FP-LAPW) exchange coupling interactions between elements local moment evaluated. Furthermore, theoretical found to match experimental ones. They both revealed is soft ferromagnetic material. curve magnetization versus temperature indicates transition occurred at Tc = 580.0 K. This also good agreement Curie temperature.

Language: Английский

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