A5005684838- Graphene research and applications
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Carbon Nanotubes in Composites
- 2D Materials and Applications
- Molecular Junctions and Nanostructures
- Catalytic Processes in Materials Science
- Boron and Carbon Nanomaterials Research
- Perovskite Materials and Applications
- Quantum and electron transport phenomena
- Electrocatalysts for Energy Conversion
- Semiconductor materials and devices
- Advanced Battery Technologies Research
- Electronic and Structural Properties of Oxides
- Fullerene Chemistry and Applications
- Advanced battery technologies research
- Semiconductor materials and interfaces
- Advanced Photocatalysis Techniques
- ZnO doping and properties
- Diamond and Carbon-based Materials Research
- Chalcogenide Semiconductor Thin Films
- Supercapacitor Materials and Fabrication
- Advanced Chemical Physics Studies
- Ga2O3 and related materials
- Ferroelectric and Piezoelectric Materials
Southern University of Science and Technology
2019-2025
Material (Belgium)
2025
Materials Science & Engineering
2021
Polar Research Institute of China
2020
University of Wisconsin–Madison
2014-2019
Washington University in St. Louis
2018-2019
East China Normal University
2016
China Three Gorges University
2003-2014
Institute of Inorganic Methodologies and Plasmas
2014
Duke University
2014
We report the electronic structure and optical properties of recently synthesized stable two-dimensional carbon allotrope graphdiyne based on first-principles calculations experimental spectrum. Due to enhanced Coulomb interaction in reduced dimensionality, band gap increases 1.10 eV within $GW$ many-body theory from a value 0.44 density functional theory. The absorption is dominated by excitonic effects with remarkable electron-hole binding energy over 0.55 $GW$--Bethe-Salpeter equation...
By performing first-principle quantum transport calculations, we predict a giant magnetoresistance in zigzag silicene nanoribbons (ZSiNRs) connecting two semi-infinite electrodes through switch of the edge spin direction ZSiNRs. Spin-filter efficiency both antiferromagnetic and ferromagnetic ZSiNRs is sign-changeable with bias voltage. Therefore, potential application spintronics devices suggested.
High-temperature polymer dielectrics have broad application prospects in next-generation microelectronics and electrical power systems. However, the capacitive energy densities of dielectric polymers at elevated temperatures are severely limited by carrier excitation transport. Herein, a molecular engineering strategy is presented to regulate bulk-limited conduction bonding amino polyhedral oligomeric silsesquioxane (NH2 -POSS) with chain ends polyimide (PI). Experimental studies density...
Polymer film capacitors have been widely used in electronics and electrical power systems due to their advantages of high densities, fast charge-discharge speed, great stability. However, the exponential increase conduction with temperature applied electric field substantially degrades capacitive performance dielectric polymers at elevated temperatures. Here, first example controlling energy level charge traps all-organic crosslinked by tailoring molecular structures that significantly...
Abstract Although hard carbon (HC) demonstrates superior initial Coulombic efficiency, cycling durability, and rate capability in ether‐based electrolytes compared to ester‐based for sodium‐ion batteries (SIBs), the underlying mechanisms responsible these disparities remain largely unexplored. Herein, ex situ electron paramagnetic resonance (EPR) spectra Raman spectroscopy are combined investigate Na storage mechanism of HC under different electrolytes. Through deconvolving EPR signals HC,...
The cycling stability of a thin zinc anode under high utilization has critical impact on the overall energy density and practical lifetime ion batteries. In this study, an sieve protection layer (ZnSnF@Zn) was constructed in situ surface by chemical replacement. facilitated transport desolvation ions at anode/electrolyte interface, reduced deposition overpotential, inhibited side reactions. Under 50% utilization, symmetrical battery with maintained stable for 250 h 30 mA cm–2. Matched...
Despite ubiquitous application, lithium-ion batteries (LIBs) still face significant challenges in terms of fast charging over extended cycles. This is primarily due to the incomplete coverage and unsatisfactory performance solid electrolyte interphase (SEI) layer. However, conventional engineering methods can be hindered by increased viscosity, low wettability, high cost growing an ideal SEI. Herein, we propose a general strategy that tackles this challenge using superwettable electrolytes...
Opening a tunable and sizable band gap in single-layer graphene (SLG) without degrading its structural integrity carrier mobility is significant challenge. Using density functional theory calculations, we show that the of SLG can be opened to 0.16 eV (without an electric field) 0.34 (with strong when properly sandwiched between two hexagonal boron nitride single layers. The zero-field gaps are increased by more than 50% many-body effects included. ab initio quantum transport simulation...
Stimulated by the recent experimental synthesis of a new layered carbon allotrope-graphdiyne film, we provide first systematic ab initio investigation structural and electronic properties bilayer trilayer graphdiyne explore possibility tuning energy gap via homogeneous perpendicular electric field. Our results show that most stable both have their hexagonal rings stacked in Bernal way (AB ABA style configuration, respectively). Bilayer with second stacking arrangements direct bandgaps 0.35...
Structural and electronic properties of silicene adsorbed by five kinds transition metal atoms (Cu, Ag, Au, Pt, Ir) are systematically studied using first-principles calculations. We find that such adsorption can induce a band gap at the Dirac point doped silicene. Doped reach up to 0.23 eV while keeping relatively small effective mass around 0.1 me, thus having high carrier mobility estimated be 50000 cm2/Vs. P-type doping neutral state is realized in Ir Pt adsorption, respectively, n-type...
Abstract To date, the preparation of free-standing 2D nanomaterials has been largely limited to exfoliation van der Waals solids. The lack a robust mechanism for bottom-up synthesis from non-layered materials become an obstacle further explore physical properties and advanced applications nanomaterials. Here we demonstrate that surfactant monolayers can serve as soft templates guiding nucleation growth in large area beyond limitation One- 2-nm-thick, single-crystalline ZnO nanosheets with...
Using first-principles calculations, we explore the possibility of functionalized graphene as a high-performance two-dimensional spintronics device. Graphene with O on one side and H other in chair conformation is found to be ferromagnetic metal spin-filter efficiency up 54% at finite bias. The ground state semifunctionalized F an antiferromagnetic semiconductor, construct spin-valve device from it by introducing magnetic field stabilize its metallic state. resulting room-temperature...
Graphdiyne is a newly discovered 2D carbon allotrope with many special features. Using density functional theory plus van der Waals (vdW) functional, we investigate the structural, electronic, and optical properties of several possible graphdiyne bulk structures. We find that can be either semiconductor or metal, depending on its stacking configuration. The interlayer vdW force red shifts absorption peaks relative to those monolayer, spectra different stackings display notable differences in...
Abstract To evaluate the role of planar defects in lead‐halide perovskites—cheap, versatile semiconducting materials—it is critical to examine their structure, including defects, at atomic scale and develop a detailed understanding impact on electronic properties. In this study, postsynthesis nanocrystal fusion, aberration‐corrected scanning transmission electron microscopy, first‐principles calculations are combined study nature different formed CsPbBr 3 nanocrystals. Two types prevalent...
Potassium-ion batteries (PIBs) have been regarded as a competitive alternative for lithium-ion batteries, owing to the natural abundance, low cost, and similar rocking-chair working mechanism of potassium element. However, it is challenging simultaneously prepare suitable ion anode materials voltage plateau, high capacity, long cycle life. In this work, onion-like soft carbon (OLSC) heteroatom content prepared by using solvent-sensitive self-assembly properties asphaltene molecules. The OLSC...
Composition modulation and edge enrichment are established protocols to steer the electronic structures catalytic activities of two-dimensional (2D) materials. It is believed that a heteroatom enhances performance by activating chemically inert basal plane 2D crystals. However, have inherently different states, how dopants affect activity remains ambiguous. Here we provide mechanistic insights into this issue monitoring hydrogen evolution reaction (HER) phosphorus-doped MoS2 (P-MoS2)...
Abstract Interfacial defects between perovskite and adjacent charge transport layers present a significant obstacle, hindering the enhancement of power conversion efficiency (PCE) stability in solar cells (PSCs). To address this challenge, dual‐interface modification is proposed to aim at improving performance mixed‐halide PSCs. Specifically, hole‐collecting side modified with 5‐Aminopyridine‐2‐carboxylic Acid (APC), while electron‐collecting 2‐thiopheneethylammonium chloride (TEACl). The...
By using the density functional theory, we find that organometallic multidecker sandwich clusters V(2 n+1)Cp(2 n+2), Vn(FeCp2)(n+1) (Cp=cyclopentadienyl), and V(2n)Ant(n+1) (Ant=anthracene) may have linear structures, their total magnetic moments generally increase with cluster size. The one-dimensional (VCp)infinity, (VBzVCp)infinity (Bz=benzene), (V2Ant)infinity wires are predicted to be ferromagnetic half-metals, while (VCpFeCp)infinity wire is a semiconductor. spin transportation...
We calculate the electronic structures of fully bare and half-bare zigzag-edged boron nitride nanoribbons by using density functional theory. find that ground states both with a N edge H-terminated B are half-metallic. The alignment spin at is antiferromagnetic, while ferromagnetic in nanoribbons. or nanoribbon exhibits no magnetism.
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one known causes for loss in voltage and capacity over repeated charge/discharge cycles. In this work, density functional theory (DFT)-based ab initio calculations applied study initial steps organic component ethylene carbonate (EC) (101̅4) surface a layered Li(Nix,Mny,Co1-x-y)O2 (NMC) cathode crystal, which is commonly used...
Ball and plane: The structure of [email protected]82 was clarified by single-crystal X-ray diffraction samples co-crystallized with [NiII(OEP)] (OEP=octaethylporphyrin; see La red, N blue, Ni yellow, H pink). charge-carrier mobility the co-crystal determined using flash-photolysis time-resolved microwave conductivity measurements. material exhibited an anisotropic high electron up to 0.9 cm2 V−1 s−1. Detailed facts importance specialist readers are published as "Supporting Information". Such...
Electrolytes in modern Li ion batteries (LIBs) rely on additives of various structures to generate key interphasial chemistries needed for desired performances, although how these operate battery environments remains little understood. Meanwhile, traditional face increasing challenges from emerging chemistries, especially those based the nickel cathode (Ni ≥ 50%) or metallic lithium anode. In this work, we report a new additive structure with highest unsaturation degree known so far along...