Hydrogen Disproportionation Reduces the Bandgap and Prolongs the Carrier Lifetime in Cs2AgBiBr6: Quantum Dynamics Analysis

Emir S. Amirov; D. Liu; M. Samatov; D. Abrameshin; A. E. Abrameshin; Kramarenko A.; Troshin P.; Chu W.; Zhou H.; A. Vasenko; Prezhdo O.

doi:10.1021/acs.jpclett.5c03652

?

Hydrogen Disproportionation Reduces the Bandgap and Prolongs the Carrier Lifetime in Cs2AgBiBr6: Quantum Dynamics Analysis

The Journal of Physical Chemistry Letters. 2025. Vol. 16. No. 51. P. 13075–13082.

Emir S. Amirov, Лю Д., Саматов М. Р., Абрамешин Д. А., Абрамешин А. Е., Kramarenko A., Troshin P., Chu W., Zhou H., Васенко А. С., Prezhdo O.

Научное направление: Химия

Язык: английский

Полный текст

DOI

Текст на другом сайте

Ключевые слова: carrier lifetime время жизни носителей bandgap quantum dynamics double perovskite двойной перовскит энергетическая щель Квантовая динамика

Surface-sulfonated Al₂O₃, CeO₂, and TiO₂ as functional fillers for Nafion-type gel polymer electrolytes for lithium metal batteries

Voropaeva D., S. Novikova, I. Stenina и др., Solid State Ionics 2026 Vol. 445 Article 117288

Добавлено: 30 июля 2026 г.

Long-range machine-learning potentials with environment-dependent charges enable predicting LO-TO splitting and dielectric constants

Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104

Добавлено: 22 июля 2026 г.

A Way to Create Mn-Containing GdFe3(BO3)4 and the Dopant Effect on Its Magnetic Properties

Moshkina E., Molokeev M., Zolotov A. и др., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412

Добавлено: 29 июня 2026 г.

Incorporating Scientific Knowledge into Neural Network Density Functionals

Schneider M., Zaripov D., Dokin R. и др., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414

Добавлено: 26 июня 2026 г.

Electrodeposition and electrochromic properties of hydrated mixed oxides MoxW1-xO3·2H2O films

Лауринавичюте В. К., Levin E. E., Mironkova A. A. и др., Surfaces and Interfaces 2026 Vol. 81 Article 108389

Добавлено: 24 июня 2026 г.

Impact of heat treatment on microstructure and mechanical properties of additively manufactured aluminum bronze

Filippova A. V., Yurchenko N. Y., Smirnov S. A. и др., Journal of Alloys and Compounds 2026 No. 1074 Article 189162

Добавлено: 12 июня 2026 г.

DFT-guided charge-state engineering of gold clusters for levodopa recognition: fundamental principles for drug delivery applications

Obijiofor O., Новиков А. С., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768

Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...

Добавлено: 3 июня 2026 г.

Facile and Green Approach to Synthesize Biomass-Derived Zero-/Two-Dimensional Carbon Dots/g-C3N4 Heterojunction for Efficient Photocatalytic and Photoelectrocatalytic Applications

Дас А., Saikia J., Maji N. и др., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733

Добавлено: 2 июня 2026 г.

Optimal Design of Copper-Doped ZnO Heterostructures for Photocatalytic and Photoeletrochemical Performance: A Combined Experimental and DFT Study

Wary R. R., Mahato B., Sharma N. и др., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107

Добавлено: 2 июня 2026 г.

Synergistic Multimetal Effects in a High-Entropy Perovskite Oxide Anchored on Reduced Graphene Oxide for Accelerated Water Oxidation

Остовари М. А., Mehrabi-Kalajahi S., Hossein Vasigh S. A. и др., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 13 P. 3978–3985

Добавлено: 1 июня 2026 г.

Band Gap Renormalization Drives Ultrafast Charge Separation and Slow Recombination in Covalently Functionalized Carbon Nanotubes: Nonadiabatic Molecular Dynamics Simulation

Chowdhury U., Mondal S., Dey S. и др., Journal of the american chemical society 2026 Vol. 148 No. 23 P. 24538–24550

Добавлено: 1 июня 2026 г.

An IQA/QTAIM Approach to the Chalcogen Bond

Jiménez-Grávalos F., Alexander S. Novikov, Pendás Á. M., Communications in Computational Chemistry 2026 Vol. 8 No. 2 P. 203–210

Добавлено: 27 мая 2026 г.

Singlet oxygen-mediated oxidation of sulfides with palladium(II) porphyrinates: The effect of partly conjugated peripheral substituents

Uskov F., Korobkov S., Бирин К. П. и др., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 474 Article 116936

Добавлено: 27 мая 2026 г.

Synthesis of Zwitterionic conjugates of cobalt Bis(dicarbollide) with BODIPY and their Photophysical properties and biological studies

Mezentsev I., Dudarova N., Druzina A. и др., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 479 Article 117316

Добавлено: 27 мая 2026 г.

Revealing Structure-Reporting Patterns of Pyruvylation Effects on 13C NMR Chemical Shifts in Natural Saccharides

Тоукач Ф. В., Smirnova N. S., Zdorovenko E. L. и др., Analytical Chemistry 2026 Vol. 98 No. 15 P. 10988–10996

Добавлено: 25 мая 2026 г.

Sodium Hypophosphite Assisted Ruthenium Catalyzed Reductive Amination under Mild Conditions

Зверева О., Клюев Ф. С., Lebedeva N. и др., Organic Letters 2025 Vol. 27 No. 50 P. 13711–13716

Добавлено: 23 мая 2026 г.

TBAT as “Multitool” Catalyst for Polysiloxane Synthesis, Modification, and Recycling

Mikhail A. Losev, Andrey S. Kozlov, Afanasyev O. и др., ACS Catalysis 2026 Vol. 16 No. 10 P. 9380–9386

Добавлено: 22 мая 2026 г.

Reductive coupling of nitroarenes with carboxylic acids – a direct route to amide synthesis

Лосев М. А., Козлов А. С., Клюев Ф. С. и др., Organic and Biomolecular Chemistry 2023 Vol. 21 No. 42 P. 8477–8481

Добавлено: 22 мая 2026 г.

Dataset of solubility values for organic compounds in binary mixtures of solvents at various temperatures

Malikov D., Krasnov L., Kiseleva M. и др., Scientific data 2026 Vol. 13 Article 727

Добавлено: 19 мая 2026 г.

Trimeron ordering, bandgap, and polaron hopping in magnetite

Fominykh N., Стегайлов В. В., Physical Review B: Condensed Matter and Materials Physics 2025 Vol. 111 No. 11 Article 115130

Добавлено: 16 сентября 2025 г.

Anharmonic Motion-Induced Self-Passivation of Hydrogen Defects in Hybrid Organic–Inorganic Perovskites: Ab Initio Quantum Dynamics

Tian X., Васенко А. С., Чулков Е. В. и др., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 40 P. 10466–10472

Добавлено: 18 августа 2025 г.

Wave function Localization Reduces the Bandgap of Disordered Double Perovskite Cs2AgBiBr6

Лю Д., Bayan Amer Abzakh, Kazakova E. и др., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 45 P. 11268–11274

Добавлено: 1 ноября 2024 г.

Decoherence Ensures Convergence of Non-adiabatic Molecular Dynamics with Number of States

Лю Д., Wang B., Andrey S. Vasenko и др., Journal of Chemical Physics 2024 Vol. 161 No. 6 Article 064104

Добавлено: 6 августа 2024 г.

Role of the band-gap parameter in the characterization of Landau levels in a gapped-phase semi-Dirac system: Monolayer phosphorene

Sisakht E. T., Fazileh F., Hashemifar S. J. и др., Physical Review B: Condensed Matter and Materials Physics 2023 Vol. 107 No. 12 Article 125417

Two-dimensional gapped semi-Dirac (GSD) materials are systems with a finite band gap that whose carriers behave relativistically in one direction and Schrödinger-like in the other. In the present paper, we show that besides the two well-known energy band features (curvature and chirality), the band-gap parameter also plays a crucial role in the index and magnetic-field ...

Добавлено: 2 ноября 2023 г.