Studying the Thermodynamic Phase Stability of Organic–Inorganic Hybrid Perovskites Using Machine Learning

Molecules, Год журнала: 2024, Номер 29(13), С. 2974 - 2974

Опубликована: Июнь 22, 2024

As an important photovoltaic material, organic–inorganic hybrid perovskites have attracted much attention in the field of solar cells, but their instability is one main challenges limiting commercial application. However, search for stable among thousands perovskite materials still faces great challenges. In this work, energy above convex hull values was predicted based on four different machine learning algorithms, namely random forest regression (RFR), support vector (SVR), XGBoost regression, and LightGBM to study thermodynamic phase stability perovskites. The results show that algorithm has a low prediction error can effectively capture key features related Meanwhile, Shapley Additive Explanation (SHAP) method used analyze algorithm. third ionization B element most critical feature stability, second electron affinity ions at X site, which are significantly negatively correlated with (Ehull). screening high site worthy priority. help us understand correlation between features, assist rapid discovery highly materials.

Язык: Английский

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High-Throughput Computational Study and Machine Learning Prediction of Electronic Properties in Transition Metal Dichalcogenide/Two-Dimensional Layered Halide Perovskite Heterostructures

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер unknown

Опубликована: Окт. 3, 2024

Heterostructures formed by transition metal dichalcogenides (TMDs) and two-dimensional layered halide perovskites (2D-LHPs) have attracted significant attention due to their unique optoelectronic properties. However, theoretical studies face challenges the large number of atoms need for lattice matching. With discovery more 2D-LHPs, there is an urgent methods rapidly predict screen TMDs/2D-LHPs heterostructures. This study employs first-principles calculations perform high-throughput computations on 602 Results show that different combinations exhibit diverse band alignments, with MoS

Язык: Английский

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Exploring charge behavior at the terminal surface and charge separation interface of organo-lead perovskite using in situ surface photovoltage spectroscopy

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(16), С. 11075 - 11079

Опубликована: Янв. 1, 2023

The differences in charge separation and transfer processes between the 'non-charge-separation' terminal surface perovskite/FTO 'charge-separation' interface have been studied using comparative lock-in amplifier-based SPV signals. phase vector model delves deeper into direction of trapping at perovskite surface/interface.

Язык: Английский

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Unraveling the Effect of Stacking Configurations on Charge Transfer in WS₂ and Organic Semiconductor Heterojunctions

Precision Chemistry, Год журнала: 2023, Номер 1(7), С. 443 - 451

Опубликована: Июнь 26, 2023

Photoinduced interfacial charge transfer plays a critical role in energy conversion involving van der Waals (vdW) heterostructures constructed of inorganic nanostructures and organic materials. However, the effect molecular stacking configurations on dynamics is less understood. In this study, we demonstrated tunability separation type-II heterojunction between monolayer (ML) WS2 an semiconducting molecule [2-(3″′,4′-dimethyl-[2,2′:5′,2′:5″,2″′-quaterthiophen]-5-yl)ethan-1-ammonium halide (4Tm)] by rational design relative configurations. The assembly ML-WS2 4Tm forms face-to-face when molecules are self-aggregation state. contrast, face-to-edge observed incorporated into 2D organic–inorganic hybrid perovskite lattice. was proved to be more favorable for hole from led interlayer excitons (IEs) emission. Transient absorption measurements show that occurs time scale 150 fs. On other hand, resulted much slower without formation IEs. This inefficient similar as A exciton recombination WS2, leading negative trions. These investigations offer important fundamental insights processes at interfaces.

Язык: Английский

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2D layered materials and heterostructures: Past, present, and a bright future

Matter, Год журнала: 2022, Номер 6(1), С. 4 - 6

Опубликована: Дек. 7, 2022

Язык: Английский

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All Inorganic Perovskite Solar Cells

Engineering materials, Год журнала: 2024, Номер unknown, С. 215 - 251

Опубликована: Янв. 1, 2024

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Computational approaches to enhance charge transfer and stability in TPBi–(PEA)₂PbI₄ perovskite interfaces through molecular orientation optimization

Nanoscale Advances, Год журнала: 2024, Номер 6(16), С. 4149 - 4159

Опубликована: Янв. 1, 2024

Computational studies reveal the optimized range of TPBi molecule orientations for enhanced binding stability and improved charge transfer kinetics at TPBi–(PEA) 2 PbI 4 interface.

Язык: Английский

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Conformational Disordering of Organic Cations during Moisture-Induced Structural Collapse in Organic–Inorganic Hybrid Perovskites

ACS Applied Energy Materials, Год журнала: 2024, Номер 7(22), С. 10521 - 10527

Опубликована: Ноя. 7, 2024

Moisture-induced structural collapse is an important factor hindering the commercialization of organic–inorganic hybrid perovskites, where organic cations play a crucial role. However, owing to softness and complexity cations, very few techniques can be used characterize process in situ real time. In this study, we phenylpropylamine (PPA)-based 2D perovskite as model demonstrated that femtosecond sum frequency generation vibrational spectroscopy (SFG-VS) provides powerful probe for conformational disordering evolution during collapse. Photoluminescence (PL) was monitor Following from confinement effect 1D effect, effective in-plane charge carrier mobility (φμ) exciton ratio films decreased. The decreases φμ are strongly correlated with relative degree revealing origin Coating film surface Teflon layer effectively retard maintain ordering cations.

Язык: Английский

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Study of photo-induced charge transfer properties in Cs3Bi2I9/BiFeO3/TiO2 film

Chemical Physics, Год журнала: 2024, Номер 579, С. 112199 - 112199

Опубликована: Янв. 19, 2024

Язык: Английский

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Charge Transfer Dynamics in Organic–Inorganic Hybrid Heterostructures—Insights by Vibrational‐Sum Frequency Generation Spectroscopy

Angewandte Chemie International Edition, Год журнала: 2024, Номер 63(19)

Опубликована: Март 12, 2024

Abstract Organic‐inorganic heterostructures play a pivotal role in modern electronic and optoelectronic applications including photodetectors field effect transistors, as well solar energy conversion such photoelectrodes of dye‐sensitized cells, photoelectrochemical organic photovoltaics. To large extent, performance devices is controlled by charge transfer dynamics at across (inner) interfaces, e.g., between wide band gap semiconductor molecular sensitizers and/or catalysts. Hence, detailed understanding the structure‐dynamics‐function relationship functional interfaces necessary to rationalize possible limitations these materials on level. Vibrational sum‐frequency generation (VSFG) spectroscopy, an interface‐sensitive spectroscopic technique, allows obtain chemically specific information from combines chemical insights with ultrafast time resolution, when integrated probe into pump‐probe scheme. Thus, this minireview discusses advantages potential VSFG spectroscopy for investigating interfacial structural changes inner interfaces. A critical perspective unique view otherwise inaccessible presented, which we hope opens new opportunities improved function‐determining processes complex materials, brings together communities who are devoted designing spectroscopists.

Язык: Английский

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