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View article: A Universal Machine Learning Framework Driven by Artificial Intelligence for Ion Battery Cathode Material Design
A Universal Machine Learning Framework Driven by Artificial Intelligence for Ion Battery Cathode Material Design Open
Graph neural networks for crystal property prediction typically require precise atomic positions and types, limiting their applicability for novel materials with unknown structures. To address this limitation, we introduce BatteryFormer, a…
View article: Long-Range Charge Transport Facilitated by Electron Delocalization in MoS<sub>2</sub> and Carbon Nanotube Heterostructures
Long-Range Charge Transport Facilitated by Electron Delocalization in MoS<sub>2</sub> and Carbon Nanotube Heterostructures Open
Controlling charge transport at the interfaces of nanostructures is crucial for their successful use in optoelectronic and solar energy applications. Mixed-dimensional heterostructures based on single-walled carbon nanotubes (SWCNTs) and t…
View article: Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: <i>Ab initio</i> quantum dynamics
Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: <i>Ab initio</i> quantum dynamics Open
Using ab initio nonadiabatic molecular dynamics, we study the effect of large A-site cations on nonradiative electron–hole recombination in two-dimensional Ruddlesden–Popper perovskites HA2APb2I7, HA = n-hexylammonium, A = methylammonium (…
View article: Enhancement of hole capture and water dissociation on rutile TiO<sub>2</sub>(110) by intermolecular hydrogen bonding: time-domain <i>ab initio</i> study
Enhancement of hole capture and water dissociation on rutile TiO<sub>2</sub>(110) by intermolecular hydrogen bonding: time-domain <i>ab initio</i> study Open
Enhanced intermolecular hydrogen bonds accelerate photogenerated hole capture and water dissociation.
View article: Substrate-Selective Adhesion of Metal Nanoparticles to Graphene Devices
Substrate-Selective Adhesion of Metal Nanoparticles to Graphene Devices Open
Nanostructured electronic devices, such as those based on graphene, are typically grown on top of the insulator SiO2. Their exposure to a flux of small size-selected silver nanoparticles has revealed remarkably selective adhesion: the grap…
View article: Epitaxial CsPbBr<sub>3</sub>/CdS Janus Nanocrystal Heterostructures for Efficient Charge Separation
Epitaxial CsPbBr<sub>3</sub>/CdS Janus Nanocrystal Heterostructures for Efficient Charge Separation Open
Epitaxial heterostructures of colloidal lead halide perovskite nanocrystals (NCs) with other semiconductors, especially the technologically important metal chalcogenides, can offer an unprecedented level of control in wavefunction design a…
View article: Twist angle can expand charge carrier diffusion length in bilayer black phosphorus: <i>ab initio</i> quantum dynamics
Twist angle can expand charge carrier diffusion length in bilayer black phosphorus: <i>ab initio</i> quantum dynamics Open
Focusing on bilayer black phosphorus (BP) and performing nonadiabatic molecular dynamic (NA-MD) simulations, we demonstrate that appropriate twist angles can significantly improve the charge carrier lifetime and diffusion length.
View article: Suppressing Oxygen-Induced Deterioration of Metal Halide Perovskites by Alkaline Earth Metal Doping: A Quantum Dynamics Study
Suppressing Oxygen-Induced Deterioration of Metal Halide Perovskites by Alkaline Earth Metal Doping: A Quantum Dynamics Study Open
Exposure to oxygen undermines stability and charge transport in metal halide perovskites, because molecular oxygen, as well as photogenerated superoxide and peroxide, erodes the perovskite lattice and creates charge traps. We demonstrate t…
View article: Self-Diffusion of Individual Adsorbed Water Molecules at Rutile (110) and Anatase (101) TiO2 Interfaces from Molecular Dynamics
Self-Diffusion of Individual Adsorbed Water Molecules at Rutile (110) and Anatase (101) TiO2 Interfaces from Molecular Dynamics Open
The distribution of individual water molecules’ self-diffusivities in adsorbed layers at TiO2 surfaces anatase (101) and rutile (110) have been determined at 300 K for inner and outer adsorbed layers, via classical molecular-dynamics metho…
View article: Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook
Electric Field Effects on Photoelectrochemical Water Splitting: Perspectives and Outlook Open
The grand challenges in renewable energy lie in our ability to comprehend efficient energy conversion systems, together with dealing with the problem of intermittency via scalable energy storage systems. Relatively little progress has been…
View article: Co-doping of tellurium with bismuth enhances stability and photoluminescence quantum yield of Cs<sub>2</sub>AgInCl<sub>6</sub> double perovskite nanocrystals
Co-doping of tellurium with bismuth enhances stability and photoluminescence quantum yield of Cs<sub>2</sub>AgInCl<sub>6</sub> double perovskite nanocrystals Open
The Bi 3+ and Te 4+ co-doping strategy and in situ growth regulation via external oxygen vacancies were applied to Cs 2 AgInCl 6 nanocrystals, resulting in a high photoluminescence quantum yield of 34%, as a consequence of restrained Ag/In…
View article: CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO<sub>2</sub>(110) Surface
CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO<sub>2</sub>(110) Surface Open
Polarons play a major role in determining the chemical properties of transition-metal oxides. Recent experiments show that adsorbates can attract inner polarons to surface sites. These findings require an atomistic understanding of the ads…
View article: Bidirectional Light-Driven Ion Transport through Porphyrin Metal–Organic Framework-Based van der Waals Heterostructures via pH-Induced Band Alignment Inversion
Bidirectional Light-Driven Ion Transport through Porphyrin Metal–Organic Framework-Based van der Waals Heterostructures via pH-Induced Band Alignment Inversion Open
Open AccessCCS ChemistryRESEARCH ARTICLE3 Oct 2022Bidirectional Light-Driven Ion Transport through Porphyrin Metal–Organic Framework-Based van der Waals Heterostructures via pH-Induced Band Alignment Inversion Yuhui Zhang, Linfeng Yang, Ya…
View article: Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain
Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain Open
Metal halide perovskites exhibit enhanced photoluminescence and long-lived carriers in experiments under strain. Using ab initio nonadiabatic molecular dynamics, we demonstrate that compressive and tensile strain can eliminate charge recom…
View article: Graphical Abstract: Angew. Chem. Int. Ed. 23/2021
Graphical Abstract: Angew. Chem. Int. Ed. 23/2021 Open
The recent discoveries of both dicationic and monoanionic ferrocene derivatives throw light on the effect of the substituents on the C 5 ring as well as the choice of redox agents and solvent system in the preparation of previously believe…
View article: Water Splitting with a Single-Atom Cu/TiO<sub>2</sub> Photocatalyst: Atomistic Origin of High Efficiency and Proposed Enhancement by Spin Selection
Water Splitting with a Single-Atom Cu/TiO<sub>2</sub> Photocatalyst: Atomistic Origin of High Efficiency and Proposed Enhancement by Spin Selection Open
Anatase TiO2 is an intensely investigated photocatalytic material due to its abundance and chemical stability. However, it suffers from weak light harvesting and low photocatalytic efficiency. Experiments show that light absorption and pho…
View article: Phonon-Mediated Interlayer Charge Separation and Recombination in a MoSe<sub>2</sub>/WSe<sub>2</sub> Heterostructure
Phonon-Mediated Interlayer Charge Separation and Recombination in a MoSe<sub>2</sub>/WSe<sub>2</sub> Heterostructure Open
Monolayer transition metal dichalcogenides bear great potential for photodetection and light harvesting due to high absorption coefficients. However, these applications require dissociation of strongly bound photogenerated excitons. The di…
View article: Weak Distance Dependence of Hot-Electron-Transfer Rates at the Interface between Monolayer MoS<sub>2</sub> and Gold
Weak Distance Dependence of Hot-Electron-Transfer Rates at the Interface between Monolayer MoS<sub>2</sub> and Gold Open
Electron transport across the transition-metal dichalcogenide (TMD)/metal interface plays an important role in determining the performance of TMD-based optoelectronic devices. However, the robustness of this process against structural hete…
View article: Ultrafast charge transfer and recombination dynamics at the monolayer-multilayer WSe2 homojunction revealed by time-resolved photoemission electron microscopy
Ultrafast charge transfer and recombination dynamics at the monolayer-multilayer WSe2 homojunction revealed by time-resolved photoemission electron microscopy Open
Transition metal dichalcogenides (TMDs) have rapidly emerged as one of the most attractive families of two-dimensional materials due to their numerous outstanding electronic and optoelectronic properties. TMDs have layer-dependent band str…
View article: Influence of tungsten doping on nonradiative electron–hole recombination in monolayer MoSe2 with Se vacancies
Influence of tungsten doping on nonradiative electron–hole recombination in monolayer MoSe2 with Se vacancies Open
Two-dimensional transition metal dichalcogenides (TMDs) are receiving significant attention due to their excellent electronic and optoelectronic properties. The material quality is greatly affected by defects that are inevitably generated …
View article: WhyOxygen Increases Carrier Lifetimes but AcceleratesDegradation of CH3NH3PbI3 under LightIrradiation: Time-Domain AbInitio Analysis
WhyOxygen Increases Carrier Lifetimes but AcceleratesDegradation of CH3NH3PbI3 under LightIrradiation: Time-Domain AbInitio Analysis Open
Exposure to oxygen and light undermines
chemical stability of metal
halide perovskites, while it surprisingly improves their optical properties.
Focusing on CH3NH3PbI3, we demonstrate
that material degradation and charge carrier lifetimes …
View article: Large-area printing of ferroelectric surface and super-domains for efficient solar water splitting
Large-area printing of ferroelectric surface and super-domains for efficient solar water splitting Open
Surface electronic structures of the photoelectrodes determine the activity and efficiency of the photoelectrochemical water splitting, but the controls of their surface structures and interfacial chemical reactions remain challenging. Her…
View article: Reduced-dimensional perovskite photovoltaics with homogeneous energy landscape
Reduced-dimensional perovskite photovoltaics with homogeneous energy landscape Open
Reduced-dimensional (quasi-2D) perovskite materials are widely applied for perovskite photovoltaics due to their remarkable environmental stability. However, their device performance still lags far behind traditional three dimensional pero…
View article: Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain <i>ab initio</i> analysis
Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain <i>ab initio</i> analysis Open
Metal halide perovskites constitute a new type of semiconducting materials with long charge carrier lifetimes and efficient light-harvesting. The performance of perovskite solar cells and related devices is limited by nonradiative charge a…