A5100786640- 2D Materials and Applications
- Particle physics theoretical and experimental studies
- Graphene research and applications
- Physics of Superconductivity and Magnetism
- Magnetic and transport properties of perovskites and related materials
- High-Energy Particle Collisions Research
- Advanced Photocatalysis Techniques
- MXene and MAX Phase Materials
- Particle Detector Development and Performance
- Rare-earth and actinide compounds
- Advanced Condensed Matter Physics
- Boron and Carbon Nanomaterials Research
- Computational Physics and Python Applications
- Electrocatalysts for Energy Conversion
- Quantum Dots Synthesis And Properties
- Machine Learning in Materials Science
- Advanced Chemical Physics Studies
- Quantum Information and Cryptography
- Quantum Computing Algorithms and Architecture
- Quantum Chromodynamics and Particle Interactions
- Hydrogen Storage and Materials
- Copper-based nanomaterials and applications
- Perovskite Materials and Applications
- Molecular Junctions and Nanostructures
- Iron-based superconductors research
Chinese Academy of Sciences
2019-2025
University of Chinese Academy of Sciences
2022-2025
Institute of Oceanology
2025
Peking University
2024-2025
Northeastern University
2024
Tulane University
2020-2024
China University of Petroleum, East China
2024
Yangzhou University
2023-2024
Cell Technology (China)
2024
Liaocheng University
2023-2024
Solar-driven seawater evaporation is usually achieved on floating evaporators, but the performances are substantially limited by high enthalpy, solid salt crystallization, and reduced due to inclined sunlight. To solve these problems, we fabricated hierarchical polyacrylonitrile@copper sulfide (PAN@CuS) fabrics proposed a prototype of heliotropic evaporator. Hierarchical PAN@CuS show significantly decreased water-evaporation enthalpy (1956.32 kJ kg-1, 40 °C), compared with that pure water...
Two-dimensional phosphorene with desirable optoelectronic properties (ideal band gap, high carrier mobility, and strong visible light absorption) is a promising metal-free photocatalyst for water splitting. However, the edge positions of valence maximum (VBM) conduction (CBM) are higher than redox potentials in photocatalytic splitting reactions. Thus, can only be used as photocathode hydrogen evolution reaction low-efficiency visible-light-driven production solar cells. Here, we propose new...
Recently, a new type of two-dimensional layered material, i.e. nitrogenated holey structure C2N-h2D, has been synthesized using simple wet-chemical reaction and used to fabricate field-effect transistor device (Nat. Commun., 2015, 6, 6486). Here we have performed first-principles study the electronic properties few-layer C2N-h2D with different stacking orders layer numbers. Because interlayer coupling mainly in terms orbital interaction, band this system, especially splitting bands gap,...
Abstract Photocatalytic H 2 evolution technique has been proved to be one of the promising approaches overcome present energy and environmental issues caused by combustion fossil fuel. Constructing heterojunction can realize efficient separation migration charges thus achieve enhanced performance. Herein, we designed prepared a ZnIn S 4 /BiFeO 3 photocatalyst with 3D/2D structure via an ultrasonic self‐assembly process. The typical intimate interface was obtained, which not only provided...
Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e., an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor and a nucleophilic tetrathiafulvalene (TTF) donor. The TCNQ introduces shallow states in the gap close valence band edge, which makes doped system become p-type semiconductor. However, when TTF is adsorbed on phosphorene, occupied molecular introduced...
Mimicking the natural photosynthesis in plants, Z-scheme water splitting is a promising strategy to improve photocatalytic activity. Searching for direct photocatalysts urgent and crucial factor efficiency photogenerated electron–hole (e–h) recombination rate at interface of two photosystems. In this report, based on time-dependent ab initio nonadiabatic molecular dynamics (NAMD) investigation, we first report two-dimensional (2D) metal-free van der Waals (vdW) heterostructure consisting...
Combining the electronic properties of graphene and molybdenum disulphide (MoS$_2$) monolayers in two-dimensional (2D) ultrathin hybrid nanocomposites have been synthesized experimentally to create excellent electronic, electrochemical, photovoltaic, photoresponsive memory devices. Here, first-principles calculations are performed investigate electrical optical G/MoS$_2$ G/MoS$_2$/G nanocomposites. It turns out that weak van der Waals interactions dominate between MoS$_2$ with their...
A first-principles study revealed the blockage of ultrafast and directional diffusion Li atoms on phosphorene with defects.
The accurate prediction of landslide susceptibility relies on effectively handling absence samples in machine learning (ML) models. However, existing research tends to generate these feature space, posing challenges field validation, or using physics-informed models, thereby limiting their applicability. rapid progress interferometric synthetic aperture radar (InSAR) technology may bridge this gap by offering satellite images with extensive area coverage and precise surface deformation...
Correlated materials with open-shell $d$ and $f$ ions having degenerate band-edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the electronic structure these is that mean-field approaches are inappropriate, as interelectronic interaction U required open band gap between occupied unoccupied while retaining symmetry. We latter scenario often defining what Mott insulators in fact not...
Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest understanding nature high-temperature more generally. The low-energy electronic structure parent compound NdNiO$_{2}$, role correlations driving superconductivity, and possible relationship betweeen cuprates are still open questions. Here, by comparing LaNiO$_2$ NdNiO$_2$ systematically within a parameter-free density functional framework, all-electron first-principles we reveal Nd 4$f$...
Weyl electrons are intensely studied due to novel charge transport phenomena such as chiral anomaly, Fermi arcs, and photogalvanic effect. Recent theoretical works suggest that can also participate in magnetic interactions, the Weyl-mediated indirect exchange coupling between local moments is proposed a new mechanism of spiral magnetism involves electrons. Despite reports incommensurate non-collinear ordering semimetals, an actual order has remained hitherto undetected. Here, we present...
Atomically precise nanoclusters are promising model catalysts to understand the relationship between structure and catalytic activity. However, designing efficient active sites remains challenging because highly covered ligands obscure metal sites. Herein, we reported a Pd6(S-Adm)6(PPh3)(PPh) nanocluster, which shows high selectivity in semihydrogenation of aromatic alkyne. The Pd6 nanocluster has unique chair structure, where pan is composed coplanar Pd atoms, back two S-Adm ligands, legs...
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap determined to be ranging from 3.75 1.89 eV monolayer bulk. Significant quasiparticle corrections, of more than 0.9 eV, the Kohn-Sham gaps local density approximation (LDA) calculations are found. Strong excitonic effects play a crucial role in optical properties. We found large binding energies greater 0.6 for bound excitons...
The direct Z‐scheme system constructed by two‐dimensional (2D) materials is an efficient route for hydrogen production from photocatalytic water splitting. In the present work, 2D van der Waals (vdW) heterojunctions of MoSe 2 /SnS , /SnSe /CrS MoTe and are proposed to be promising candidates photocatalysts verified first principles calculations. Perpendicular electric field induced in these vdW heterojunctions, which enhances efficiency solar energy utilization. Replacing with not only...
Proposal of a B<sub>3</sub>S nanosheet as low-cost and high-efficiency catalyst for hydrogen evolution.
Abstract We discuss the crystal, electronic, and magnetic structures of La 2− x Sr CuO 4 (LSCO) for = 0.0 0.25 employing 13 density functional approximations, representing local, semi-local, hybrid exchange-correlation approximations within Perdew–Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class functionals is found to perform well in capturing key properties LSCO, a prototypical high-temperature cuprate superconductor. In contrast, localspin-density...