A5003192568- Microbial Community Ecology and Physiology
- Methane Hydrates and Related Phenomena
- Marine Biology and Ecology Research
- Graphene research and applications
- 2D Materials and Applications
- Ocean Acidification Effects and Responses
- Marine Bivalve and Aquaculture Studies
- Atmospheric and Environmental Gas Dynamics
- Genomics and Phylogenetic Studies
- Hydrocarbon exploration and reservoir analysis
- Spectroscopy and Quantum Chemical Studies
- Perovskite Materials and Applications
- Electronic and Structural Properties of Oxides
- Advanced Thermoelectric Materials and Devices
- Quantum and electron transport phenomena
- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Physics of Superconductivity and Magnetism
- Thermal properties of materials
- Topological Materials and Phenomena
- Environmental Toxicology and Ecotoxicology
- Quantum Dots Synthesis And Properties
- Nuclear reactor physics and engineering
- Thermal Expansion and Ionic Conductivity
- Molecular Junctions and Nanostructures
Northeastern University
2025
Chinese Academy of Sciences
2015-2024
Institute of Oceanology
2017-2024
University of Chinese Academy of Sciences
2018-2024
Laoshan Laboratory
2024
Gannan Medical University
2024
Qingdao National Laboratory for Marine Science and Technology
2019-2024
The University of Texas at Austin
2020-2024
Institute of Oceanology
2022-2024
University of Hong Kong
2024
The search for metallic boron allotropes has attracted great attention in the past decades and recent theoretical works predict existence of metallicity monolayer boron. Here, we synthesize \b{eta}12-sheet on a Ag(111) surface confirm presence boron-derived bands using angle-resolved photoemission spectroscopy. Fermi is composed one electron pocket at S point pair hole pockets near X point, which supported by first-principles calculations. allotrope \b{eta}12 sheet opens way to novel physics...
Abstract EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory maximally localized Wannier functions to efficiently compute coupling matrix elements, perform predictive temperature-dependent properties phonon-assisted quantum processes in bulk solids low-dimensional materials. Here, we report on significant developments the since 2016, namely: a transport module...
Excitons consist of electrons and holes held together by their attractive Coulomb interaction. Although excitons are neutral excitations, spatial fluctuations in charge density couple with the ions crystal lattice. This coupling can lower exciton energy lead to formation a localized excitonic polaron, or even self-trapped presence strong exciton-phonon interactions. Here, we develop theoretical computational approach compute polarons from first principles. Our methodology combines many-body...
Excitons are neutral excitations that composed of electrons and holes bound together by their attractive Coulomb interaction. The electron the hole forming exciton also interact with underlying atomic lattice, this interaction can lead to a trapping potential favors localization. quasi-particle thus formed surrounding lattice distortion is called excitonic polaron. Excitonic polarons have long been thought exist in variety materials, often invoked explain Stokes shift between optical...
We present the first application of machine learning on per- and polyfluoroalkyl substances (PFAS) for predicting rationalizing carbon–fluorine (C–F) bond dissociation energies to aid in their efficient treatment removal. Using a variety algorithms (including Random Forest, Least Absolute Shrinkage Selection Operator Regression, Feed-forward Neural Networks), we were able obtain extremely accurate predictions C–F (with deviations less than 0.70 kcal/mol) that are within chemical accuracy...
Light‐induced interlayer ultrafast charge transfer in 2D heterostructures provides a new platform for optoelectronic and photovoltaic applications. The separation process is generally hypothesized to be dependent on the stackings interactions, however, quantitative characteristic detailed mechanism remain elusive. Here, systematical study model MoS 2 /WS bilayer system with variable stacking configurations by time‐dependent density functional theory methods demonstrated. results show that...
Abstract An efficient and state‐of‐the‐art real‐time time‐dependent density functional theory (rt‐TDDFT) method is presented, as implemented in the ab initio package (TDAP), which aims at performing accurate simulations of interaction between laser fields solid‐state materials. The combination length‐gauge velocity‐gauge electromagnetic field has extended diversity materials under consideration, ranging from low dimensional systems to periodic solids. Meanwhile, by employing a local basis...
The past decade has witnessed numerous discoveries of two-dimensional (2D) semimetals and insulators, whereas 2D metals are rarely identified. Borophene, a monolayer boron sheet, recently emerged as perfect metal with unique structure electronic properties. Here we study collective excitations in borophene, which exhibit two major plasmon modes low damping rates extending from infrared to ultraviolet regime. anisotropic 1D originates tilted Dirac cones analogous that heavily doped...
Abstract The origin of charge density waves (CDWs) in TiSe $${}_{2}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> has long been debated, mainly due to the difficulties identifying timescales excitonic pairing and electron–phonon coupling (EPC). Without a time-resolved microscopic mechanism, one assume simultaneous appearance CDW periodic lattice distortions (PLD). Here, we accomplish...
Lattice thermal conductivity ${\ensuremath{\kappa}}_{\mathrm{L}}$ is one of the key parameters involved in design microelectronics and energy-conversion devices. In determining ${\ensuremath{\kappa}}_{\mathrm{L}}$, similar to well-known cubic anharmonic effect, quartic anharmonicity ubiquitous also plays a crucial role final heat conduction some compounds. this paper, we use high-throughput first-principles calculation method that combines self-consistent phonon (SCP) theory, compressive...
Ab initio calculations of the phonon-induced band structure renormalization are currently based on perturbative Allen-Heine theory and its many-body generalizations. These approaches unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, Green's function that incorporates localization self-trapping. We show present approach reduces in weak-coupling limit, total energy self-trapped polarons strong-coupling limit. To demonstrate this...
Anovel serine proteinase, designated as prostasin, has been purified from human seminal fluid to apparent homogeneity by DEAE-Sepharose CL-GB and aprotinin-affinity chromatography.The protein migrates two close bands with an molecular mass of 40 kDa on SDS-polyacrylamide gel electrophoresis under reducing conditions.It can be labeled ['4C]diisopropyl fluorophosphate a PI ranging 4.5 4.8.Sequence analysis reveals that the have identical NH,-terminal amino acid sequence which is different any...
Hydrothermal vent fluids, cold seep their associated chemosynthetic communities, and the biogeochemical anaerobic oxidation of methane (AOM) play very important roles in sulfur carbon cycles ocean. Based on our previous success developing deploying a deep-sea sediment pore water Raman probe, we developed new hybrid insertion probe (RiP) designed to operate at temperatures up 450 °C that can be inserted directly into high-temperature fluids emerging from hydrothermal vents. By routinely...
We have performed polarized Raman scattering measurements on WTe$_2$, for which an extremely large positive magnetoresistance has been reported recently. observe 5 A$_1$ phonon modes and 2 A$_2$ out of 33 active modes, with frequencies in good accordance first-principles calculations. The angular dependence the intensity peaks observed is consistent tensors $C_{2v}$ point group symmetry attributed to WTe$_2$. Although spectra suggest neither strong electron-phonon nor spin-phonon coupling,...
Abstract Gas hydrates are usually buried in sediments. Here we report the first discovery of gas exposed on seafloor South China Sea. The situ chemical compositions and cage structures these were measured at depth 1,130 m below sea level using a Raman insertion probe (RiP‐Gh) that was carried controlled by remotely operated vehicle (ROV) Faxian . This analytical technique can avoid physical changes associated with transport samples from deep to surface. Natural hydrate analyzed two sites....
Halide perovskites emerged as a revolutionary family of high-quality semiconductors for solar energy harvesting and energy-efficient lighting. There is mounting evidence that the exceptional optoelectronic properties these materials could stem from unconventional electron–phonon couplings, it has been suggested formation polarons self-trapped excitons be key to understanding such properties. By performing first-principles simulations across length scales, here we show halide harbor uniquely...
We use ab initio anisotropic Migdal-Eliashberg formalism to examine the pairing mechanism and nature of superconducting gaps in experimentally fabricated borophenes. Our results indicate that transition is dominated by a standard phonon-mediated mechanism, multiple with critical temperatures ${T}_{c}$ even approaching 33 K are present freestanding form These findings provide different perspective for superconductivity
To enhance the efficiency of next-generation ferroelectric (FE) electronic devices, new techniques for controlling polarization switching are required. While most prior studies have attempted to induce via excitation phonons, these experimental required intricate and expensive terahertz sources not been completely successful. Here, we propose a mechanism rapidly efficiently FE laser-tuning underlying dynamical potential energy surface. Using time-dependent density functional calculations,...
We use ab initio self-consistent phonon theory combined with compressive sensing techniques to investigate the role of quartic anharmonicity in lattice dynamics and thermal transport properties cubic antiperovskites ${A}_{3}B\text{O}$ ($A=\text{K}$, Rb; $B=\text{Br}$, Au). Our findings indicate that strong alkali-metal atoms plays a crucial quasiparticles free from imaginary frequencies ${\mathrm{K}}_{3}\mathrm{BrO}$, ${\mathrm{Rb}}_{3}\mathrm{BrO}$, ${\mathrm{Rb}}_{3}\mathrm{AuO}$, gives...
We use first-principles calculations combined with self-consistent phonon (SCP) theory, electron-phonon ($e\ensuremath{-}ph$) coupling, and the Boltzmann transport equation (BTE) to investigate electronic thermoelectric properties in cubic ${\mathrm{Rb}}_{3}\mathrm{AuO}$ antiperovskite strongly quartic lattice anharmonicity. The combination of SCP theory Wannier-Fourier interpolation is used calculate $e\ensuremath{-}ph$ coupling due failure density functional perturbation solving matrix...
To elucidate the nature of light-driven photocatalytic water splitting, a polymeric semiconductor—graphitic carbon nitride (g-C3N4)—has been chosen as prototype substrate for studying atomistic spitting processes in realistic environments. Our nonadiabatic quantum dynamics simulations based on real-time time-dependent density functional theory reveal explicitly transport channel photogenerated charge carriers at g-C3N4/water interface, which shows strong correlation to bond re-forming. A...