Next-generation solar energy: Progress, stability, and prospects of polymer-modified Perovskite solar cells; A review

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 106, С. 1088 - 1113

Опубликована: Фев. 8, 2025

Язык: Английский

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Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic–Inorganic Perovskites

Journal of the American Chemical Society, Год журнала: 2023, Номер 145(25), С. 14112 - 14123

Опубликована: Июнь 19, 2023

Hybrid organic-inorganic perovskites (HOIPs) contain light hydrogen atoms that exhibit significant nuclear quantum effects (NQEs). We demonstrate NQEs have a strong effect on HOIP geometry and electron-vibrational dynamics at both low ambient temperatures, even though charges in HOIPs reside heavy elements. By combining ring-polymer molecular (MD) ab initio MD with nonadiabatic time-dependent density functional theory focusing the most studied tetragonal CH3NH3PbI3, we show increase disorder thermal fluctuations through coupling of inorganic cations to lattice. The additional induces charge localization decreases electron-hole interactions. As result, nonradiative carrier lifetimes are extended by factor 3 160 K 1/3 330 K. radiative increased 40% temperatures. fundamental band gap 0.10 0.03 eV K, respectively. enhancing atomic motions introducing new vibrational modes, strengthen Decoherence, determined elastic scattering, accelerates almost 2 due NQEs. However, coupling, driving recombination, because it is more sensitive structural distortions than HOIPs. This study demonstrates, for first time, should be considered achieve an accurate understanding evolution provides important insights design related materials optoelectronic applications.

Язык: Английский

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Additive Engineering for Stable and Efficient Dion–Jacobson Phase Perovskite Solar Cells

Nano-Micro Letters, Год журнала: 2023, Номер 15(1)

Опубликована: Май 24, 2023

Abstract Because of their better chemical stability and fascinating anisotropic characteristics, Dion–Jacobson (DJ)-layered halide perovskites, which owe crystallographic two-dimensional structures, have fascinated growing attention for solar devices. DJ-layered perovskites special structural photoelectronic features that allow the van der Waals gap to be eliminated or reduced. improved photophysical resulting in photovoltaic performance. Nevertheless, owing nature solution procedure fast crystal development DJ perovskite thin layers, precursor compositions processing circumstances can cause a variety defects occur. The application additives impact crystallization film generation, trap passivation bulk and/or at surface, interface structure, energetic tuning. This study discusses recent developments additive engineering multilayer production. Several additive-assisted optimization methodologies are summarized. Lastly, an overview research production cells is offered.

Язык: Английский

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Molecular Design of Layered Hybrid Silver Bismuth Bromine Single Crystal for Ultra‐Stable X‐Ray Detection With Record Sensitivity

Advanced Materials, Год журнала: 2023, Номер 36(6)

Опубликована: Ноя. 28, 2023

Abstract Nowadays, weak interlayer coupling and unclear mechanism in layered hybrid silver bismuth bromine (LH‐AgBiBr) are the main reasons for limiting its further enhanced X‐ray detection sensitivity stability. Herein, design rules LH‐AgBiBr influence on performance reported first time. Although shortening amine size can enhance coupling, is severely hampered by easier defect formation caused enlarged micro strain. In contrast, an appropriate divalent endows material with improved released strain, which benefits crystal stability mechanical hardness. Another contribution to increase density dielectric constant; thus, enhancing absorption carrier transport. Consequently, optimized parallel device based BDA 2 AgBiBr 8 achieves a record of 2638 µC Gy air −1 cm −2 ultra‐low limit 7.4 nGy s , outperforming other detectors. Moreover, unencapsulated displays remarkable anti‐moisture, anti‐thermal (>150 °C), anti‐radiation (>1000 ) endurance. Eventually, high‐resolution hard imaging demonstrated linear detector arrays under benign dose rate (1.63 µGy low external bias (5 V). Hence, these findings provide guidelines future materials optimization.

Язык: Английский

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Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk

The Journal of Physical Chemistry Letters, Год журнала: 2023, Номер 14(26), С. 6028 - 6036

Опубликована: Июнь 23, 2023

Metal halide perovskites (MHPs) have attracted attention because of their high optoelectronic performance that is fundamentally rooted in the unusual properties MHP defects. By developing an ab initio-based machine-learning force field, we sample structural dynamics MHPs on a nanosecond time scale and show vacancies create midgap trap states bulk but not surface. Deep traps result from Pb-Pb dimers can form across vacancy only bulk. The required shortening distance by nearly 3 Å facilitated either charge trapping or 50 ps thermal fluctuations. large-scale deformations are possible soft. Halide surface no deep separate electrons holes, keeping charges mobile. This particularly favorable for quantum dots, which do require sophisticated passivation to emit light blink less than dots formed traditional inorganic semiconductors.

Язык: Английский

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Pauling‐Type Adsorption of O₂ Induced by Heteroatom Doped ZnIn₂S₄ for Boosted Solar‐Driven H₂O₂ Production

Angewandte Chemie International Edition, Год журнала: 2023, Номер 63(5)

Опубликована: Дек. 12, 2023

Abstract Breaking the trade‐off between activity and selectivity has perennially been a formidable endeavor in field of hydrogen peroxide (H 2 O ) photosynthesis, especially side‐on configuration oxygen (O on catalyst surface will cause cleavage O−O bonds, which drastically hinders H production performance. Herein, we present an atomically heteroatom P doped ZnIn S 4 with tunable adsorption to accelerate ORR kinetics essential for solar‐driven production. Indeed, spectroscopy characterizations (such as EXAFS situ FTIR) DFT calculations reveal that at substitutional interstitial sites, not only optimizes coordination environment Zn active but also facilitates electron transfer sites improves charge density, avoiding breakage bonds reducing energy barriers As result, is regulated from (Yeager‐type) end‐on (Pauling‐type), resulting accelerated 874.94 2107.66 μmol g −1 h . This finding offers new avenue toward strategic tailoring by rational design photocatalyst.

Язык: Английский

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Compression of Organic Molecules Coupled with Hydrogen Bonding Extends the Charge Carrier Lifetime in BA₂SnI₄

Journal of the American Chemical Society, Год журнала: 2024, Номер 146(23), С. 16314 - 16323

Опубликована: Май 30, 2024

Two-dimensional (2D) metal halide perovskites, such as BA2SnI4 (BA═CH3(CH2)3NH3), exhibit an enhanced charge carrier lifetime in experiments under strain. Experiments suggest that significant compression of the BA molecule, rather than inorganic lattice, contributes to this enhancement. To elucidate underlying physical mechanism, we apply a moderate compressive strain entire system and subsequently introduce molecules. We then perform ab initio nonadiabatic molecular dynamics simulations nonradiative electron–hole recombination. observe overall lattice reduces atomic motions decreases coupling, thereby delaying Additionally, molecules enhances hydrogen bonding between iodine atoms, which lengthens Sn–I bonds, distorts [SnI6]4– octahedra, suppresses further, thus reducing coupling. Also, elongated bonds weakened antibonding interactions increase band gap. Altogether, delays recombination by more factor 3. Our provide new valuable insights into how strain, accommodated primarily organic ligands, positively influences optoelectronic properties 2D layered offering promising pathway for further performance improvements.

Язык: Английский

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Structurally Flexible 2D Spacer for Suppressing the Electron–Phonon Coupling Induced Non-Radiative Decay in Perovskite Solar Cells

Nano-Micro Letters, Год журнала: 2024, Номер 16(1)

Опубликована: Апрель 24, 2024

This study presents experimental evidence of the dependence non-radiative recombination processes on electron-phonon coupling perovskite in solar cells (PSCs). Via A-site cation engineering, a weaker has been achieved by introducing structurally soft cyclohexane methylamine (CMA

Язык: Английский

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Strong Metal–Support Interaction Facilitates the Separation of Electron–Hole Pairs at Au₁₃/BiOCl Interface: Insight from Quantum Dynamics

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 611 - 617

Опубликована: Янв. 8, 2025

Focusing on Au13/BiOCl, we investigated the effects of metal–support interaction (MSI) photogenerated charge carrier separation using nonadiabatic molecular dynamic simulations combined with time-domain density functional theory. Our results show that time scales electron transfer from Au13 cluster to BiOCl are distinct depending intensity MSI. Oxygen vacancy (OV) can enhance between and BiOCl, leading a stronger (NA) coupling in Au13/BiOCl an OV system compared pristine system. The scale is reduced by factor 1.65 study suggests be facilitated enhancing MSI provides valuable principles for design high-performance photocatalysts.

Язык: Английский

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Polarization Switching of Photocatalytic Solar-to-Hydrogen Conversion in Two-Dimensional Single-Layer Lattices: Insights from First-Principles and Non-adiabatic Molecular Dynamics

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 2837 - 2844

Опубликована: Март 10, 2025

Two-dimensional polar materials with adjustable polarization hold significant potential to improve photocatalytic water-splitting performance. However, due the distinct mechanism for regulating and photocatalysis, achieving efficient modulation enhanced efficiency remains challenging. Herein, using first-principles calculations non-adiabatic molecular dynamics simulations, we identify four single-layer of MoXX′N3Y (X X′ = Si Ge; X ≠ X′; Y P As), whose catalytic activity can be well-tuned by switching. Adjusting electronic asymmetry contributes effective control electric polarization, ultimately affecting reaction paths carrier dynamics. Consequently, P↑ MoGeSiN3Y allows spontaneous redox reactions overall water splitting, unlike P↓ MoSiGeN3Y. Besides, switching in monolayers enhances solar-to-hydrogen conversion prolongs lifetimes, thereby a polarization-dependent switch. This study opens an avenue modify significantly efficiency.

Язык: Английский

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