A5055357816- Conducting polymers and applications
- Perovskite Materials and Applications
- Organic Electronics and Photovoltaics
- Advanced Battery Materials and Technologies
- Topic Modeling
- Thin-Film Transistor Technologies
- Natural Language Processing Techniques
- Catalytic C–H Functionalization Methods
- Silicon and Solar Cell Technologies
- Advanced battery technologies research
- Catalytic Alkyne Reactions
- Asymmetric Synthesis and Catalysis
- Quantum Dots Synthesis And Properties
- Chalcogenide Semiconductor Thin Films
- Chemical Synthesis and Reactions
- Photochemistry and Electron Transfer Studies
- Multimodal Machine Learning Applications
- Polydiacetylene-based materials and applications
- Transition Metal Oxide Nanomaterials
- Advancements in Battery Materials
- Membrane Separation Technologies
- Crystallization and Solubility Studies
- Advanced Battery Technologies Research
- 2D Materials and Applications
- Asymmetric Hydrogenation and Catalysis
Beijing University of Technology
2019-2025
Collaborative Innovation Center of Chemistry for Energy Materials
2025
Fudan University
2025
Drexel University
2024
Beijing Institute for General Artificial Intelligence
2023-2024
University of Malaya
2024
Beijing Academy of Artificial Intelligence
2023-2024
DuPont (United States)
2024
University of Calgary
2024
S&C Electric Company (United States)
2024
Abstract The lithium dendrite issue is a major bottleneck that limits the utilization of metal anodes in high‐energy rechargeable batteries. From perspective nucleation mechanism, this work develops new type cation‐selective (CS) separator with anion immobilization behavior to boost anode. By taking advantage poly(vinylidene fluoride) matrix, strong binding force anions contributes an excellent CS property separator, which further confirmed by molecular dynamics simulations. developed...
Miniaturized spectrometers are of considerable interest for their portability. Most designs to date employ a photodetector array with distinct spectral responses or require elaborated integration micro & nano optic modules, typically centimeter-scale footprint. Here, we report design micron-sized near-infrared ultra-miniaturized spectrometer based on two-dimensional van der Waals heterostructure (2D-vdWH). By introducing heavy metal atoms delocalized electronic orbitals between 2D-vdWHs,...
Abstract Nickel oxide (NiO X ) has a crucial role in enhancing the efficiency and stability of p‐i‐n inverted perovskite solar cells (PSCs), which hold great potential for commercialization. However, improving contact passivation between perovskites NiO is challenge due to hindered buried interface. In order address this issue, self‐assembled monolayers (SAMs) are introduced as buffer layer prevent direct non‐radiative recombination. While, large dipole moment SAMs increases work function ,...
Inverted p-i-n structure perovskite solar cells (PSCs) have attracted considerable attention in consideration of high-efficiency, long-term stability, and cost reduction, which represent the key challenges advancing commercialization PSCs. In order to address issue defect-related nonradiative recombination, we enhanced interfacial passivation between layer electron transfer with crown ether derivatives By a combination first-principles calculations, photoluminescence (PL) time-resolved...
Two-dimensional nanofluidics based on naturally abundant clay are good candidates for harvesting osmotic energy between the sea and river from perspective of commercialization environmental sustainability. However, clay-based outputting long-term considerable power remains extremely challenging to achieve due lack surface charge mechanical strength. Here, a two-dimensional all-natural nanofluidic (2D-NNF) is developed as robust highly efficient generator an interlocking configuration stacked...
A novel strategy for the catalytic asymmetric Michael addition of aldehydes to nitroolefins on water has been developed and provided adducts in excellent diastereo- enantioselectivities. notable feature these organocatalysts is that they can be recycled more than six times without a significant loss activity stereochemical control. In addition, synthetic procedure presented simple, practical, environmentally benign.
We develop a robust approach for the description of energetics charge-transfer (CT) excitations and transport levels at organic interfaces based on screened range-separated hybrid (SRSH) functional. find that SRSH functionals correctly capture effect solid-state electronic polarization gap renormalization screening electrostatic electron-hole interaction. With respect to calculations nonscreened optimally tuned RSH (long-range corrected) functionals, SRSH-based can be performed both isolated...
We use a combination of molecular dynamics simulations and density functional theory calculations to investigate the energetic disorder in fullerene systems. show that evaluated from an ensemble average contains contributions both static origin (time-independent, due loose packing) dynamic (time-dependent, electron-vibration interactions). In order differentiate between these two contributions, we compare results obtained approach with those derived time approach. It is found amorphous C60...
We investigate the impact of electronic polarization, charge delocalization, and energetic disorder on charge-transfer (CT) states formed at a planar C60/pentacene interface. The ability to examine large complexes containing up seven pentacene molecules three C60 allows us take explicitly into account polarization effects. These are extracted from bilayer architecture modeled by molecular dynamics simulations evaluated means electronic-structure calculations based long-range-separated...
Abstract Molecular dynamics simulations are combined with density functional theory calculations to evaluate the impact of static and dynamic disorders on energy distribution charge‐transfer (CT) states at donor–acceptor heterojunctions, such as those found in active layers organic solar cells. It is shown that each these two disorder components can be partitioned into contributions related energetic transport associated hole–electron electrostatic interaction energies. The methodology...
Organic electrode materials have a large variety of types and could be replacement for metal compounds in building high-performance rechargeable Zn-ion batteries. Polymers with redox activity can divided into amino-containing aromatics quinones, they show different electrochemical behaviors. Here, we compare two representative polymers, poly(1,5-naphthalenediamine) poly(1,5-dihydroxynaphthalene), that are electrodeposited onto nanoporous carbon to make cathodes Electrochemical energy storage...
Abstract In order to improve both performance and stability of perovskite solar cells, a design is provided by combining the advantages high‐efficiency 3D cells (PSCs) long‐term 2D PSCs. A 2D/3D hybrid film with dual (bulk‐ surface‐) passivation approach realized, based on in‐depth discussion guanidine halide (GuX) mechanisms. The can reduce charge carrier losses in bulk prevent decomposition at surface. Based combination ab initio molecular dynamics simulations, Urbach energy, photovoltage...
A Ti-MOF-derived nanocomposite is synthesized to form coatings on Zn anodes for mitigating dendrite growth and hydrogen gas evolution. With the protection of this coating, cycle life remarkably prolonged.
Two-dimensional (2D) membrane-based ion separation technology has been increasingly explored to address the problem of lithium resource shortage, yet it remains a sound challenge design 2D membranes high selectivity and permeability for applications. Zeolitic imidazolate framework functionalized modified layered double hydroxide (ZIF-8@MLDH) composite with lithium-ion (Li+) excellent operational stability were obtained in this work by situ depositing functional ZIF-8 nanoparticles into...
A novel ion conducting film (ICF) and multicolor PANI electrochromic material were exploited for ultrathin flexible devices.
Abstract Grain boundaries (GBs) have a significant role in polycrystalline perovskite solar cells (PSCs). However, there is ongoing debate regarding the impact of GBs on performance and long‐term stability PSCs. Employing first‐principles molecular dynamics for perovskites, iodine vacancy defect migrations both bulk at are investigated. i) The positive (V I + ) found that lower formation energy (1.4 eV) activation (0.18 than those neutral ), statistically. It indicated V acts as dominant...
Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations usually performed small-size complexes and as result do not account electronic polarization effects. Here, using a pentacene/C60 complex model system, we discuss ability long-range corrected (LCR) combination with polarizable continuum (PCM) to determine impact...