A5030799762- Organic Electronics and Photovoltaics
- Organic Light-Emitting Diodes Research
- Luminescence and Fluorescent Materials
- Conducting polymers and applications
- Molecular Junctions and Nanostructures
- Photochemistry and Electron Transfer Studies
- Perovskite Materials and Applications
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Spectroscopy and Quantum Chemical Studies
- Organic and Molecular Conductors Research
- Quantum and electron transport phenomena
- Nonlinear Optical Materials Research
- Advanced Chemical Physics Studies
- Porphyrin and Phthalocyanine Chemistry
- Graphene research and applications
- Advanced Thermoelectric Materials and Devices
- Thermal properties of materials
- Molecular Sensors and Ion Detection
- Synthesis and Properties of Aromatic Compounds
- Nonlinear Optical Materials Studies
- Photochromic and Fluorescence Chemistry
- Quantum many-body systems
- Photoreceptor and optogenetics research
- 2D Materials and Applications
Tsinghua University
2016-2025
Chinese University of Hong Kong
2024-2025
Chinese University of Hong Kong, Shenzhen
2022-2025
China Three Gorges Corporation (China)
2025
Putian University
2024
State Council of the People's Republic of China
2014-2021
Beijing National Laboratory for Molecular Sciences
2011-2020
Chinese Academy of Sciences
2011-2020
Institute of Chemistry
2011-2020
Capital Normal University
2020
To promote efficient use of solar energy, many studies have focused on the modification TiO2 to extend its spectral response visible region. Here we report a combined by two components: nonmetal element boron and metal oxide Ni2O3. The photocatalyst presents high photocatalytic activity in region, which can efficiently degrade mineralize toxic organic pollutants such as trichlorophenol (TCP), 2,4-dichlorophenol (2,4-DCP), sodium benzoate. dechlorination mineralization results indicate...
Using density functional theory coupled with Boltzmann transport equation relaxation time approximation, we investigate the electronic structure and predict charge mobility for a new carbon allotrope, graphdiyne both sheet nanoribbons. It is shown that semiconductor band gap of 0.46 eV. The calculated in-plane intrinsic electron can reach order 10(5) cm(2)/(V s) at room temperature, while hole about an magnitude lower.
Abstract The development of single molecule white light emitters is extremely challenging for pure phosphorescent metal-free system at room temperature. Here we report a organic phosphor, namely 4-chlorobenzoyldibenzothiophene, emitting temperature phosphorescence with Commission Internationale de l’Éclair-age coordinates (0.33, 0.35). Experimental and theoretical investigations reveal that the emission emerged from dual phosphorescence, which emit first second excited triplet states. We...
We summarize our recent progresses in developing first-principles methods for predicting the intrinsic charge mobility carbon and organic nanomaterials, within framework of Boltzmann transport theory relaxation time approximation. The electron–phonon couplings are described by Bardeen Shockley's deformation potential theory, namely delocalized electrons scattered longitudinal acoustic phonons as modeled uniform lattice dilation. have applied such methodology to calculating carrier mobilities...
Band gap engineering of atomically thin two-dimensional (2D) materials is the key to their applications in nanoelectronics, optoelectronics, and photonics. Here, for first time, we demonstrate that 2D system, by alloying two with different band gaps (MoS2 WS2), tunable can be obtained alloys (Mo(1-x)W(x)S(2) monolayers, x = 0-1). Atomic-resolution scanning transmission electron microscopy has revealed random arrangement Mo W atoms Mo(1-x)W(x)S(2) monolayer alloys. Photoluminescence...
Room-temperature phosphorescence (RTP) with long afterglow from pure organic materials has attracted great attention for its potential applications in biological imaging, digital encryption, optoelectronic devices, and so on. Organic have been considered to be nonphosphorescent owing their weak molecular spin-orbit coupling high sensitivity temperature. However, recently, some purely compounds demonstrated highly efficient RTP upon aggregation, while others fail. Namely, it remains a...
The excellent electroluminescent (EL) properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles, 1-methyl-1,2,3,4,5-pentaphenylsilole (MPPS), and 1,1,2,3,4,5-hexaphenylsilole (HPS) have been found. Despite some studies devoted to these materials, very little is known about the real origin their unique EL properties. Therefore, we investigated structures, photoluminescence (PL), charge carrier transport 2,3,4,5-tetraphenylsiloles as well effect substituents on characteristics. single...
It is a highly desirable but difficult task to predict the molecular fluorescence quantum efficiency from first principles. The molecule in excited state can undergo spontaneous radiation, conversion of electronic energy nuclear motion, or chemical reaction. For relatively large molecules, it impossible obtain full potential surfaces for ground and states study excited-state dynamics. We show that, under harmonic approximation by considering Duschinsky rotation effect, properties be...
Research on materials with pure organic room temperature phosphorescence (RTP) and their application as single-molecule white light emitters is a hot area relies the design of highly efficient RTP luminogens. Herein, facile strategy heavy-atom-participated anion-π+ interactions proposed to construct RTP-active salt compounds (1,2,3,4-tetraphenyloxazoliums different counterions). Those heavy-atom counterions (bromide iodide ions) exhibit outstanding due external heavy atom effect via...
General formalism of absorption and emission spectra, radiative nonradiative decay rates are derived using a thermal vibration correlation function for the transition between two adiabatic electronic states in polyatomic molecules. Displacements, distortions, Duschinsky rotation potential energy surfaces included within framework multidimensional harmonic oscillator model. The Herzberg−Teller (HT) effect is also taken into account. This gives reliable description Qx spectral band free-base...
We show here that the carrier mobility in novel sp-sp(2) hybridization planar 6,6,12-graphyne sheet should be even larger than graphene sheet. Both graphyne and exhibit a Dirac cone structure near Fermi surface. However, due to forming triple bonds graphyne, electron-phonon scattering is reduced compared with of graphene. The calculated at first-principles level by using Boltzmann transport equation coupled deformation potential theory. intrinsic 4.29 × 10(5) cm(2) V(-1) s(-1) for holes 5.41...
The development of high-efficiency and low-cost organic emissive materials devices is intrinsically limited by the energy-gap law spin statistics, especially in near-infrared (NIR) region. A novel design strategy reported for realizing highly efficient thermally activated delayed fluorescence (TADF) via J-aggregates with strong intermolecular charge transfer (CT). Two donor-acceptor molecules planar acceptor are designed synthesized, which can readily form CT solid states exhibit wide-tuning...
First-principles density functional theory coupled with deformation potential calculations indicate a strong width-dependent carrier mobility: for an armchair graphene ribbon whose width (i.e., number of carbons along the edge) is N = 3k, room-temperature electron mobility calculated to be approximately 10(6) cm(2) V(-1) s(-1) and hole 10(4) s(-1), while 3k + 1 or 2, 4-8 x 10(5) s(-1). Such alternating behavior absent in zigzag-type graphene.
A comprehensive study of the photophysical properties a series monoaza[5]helicenes is presented on basis joint optical spectroscopy and quantum chemistry investigations. The molecules have been characterized by absorption CW/time-resolved luminescence measurements. All quantities related to spin−orbit-coupling processes, such as intersystem crossing rates radiative phosphorescence lifetimes, were found depend strongly nitrogen position within carbon backbone. Density functional theory...
MOlecular MAterials Property Prediction Package (MOMAP) is a software toolkit for molecular materials property prediction. It focuses on luminescent properties and charge mobility properties. This article contains brief descriptive introduction of key features, theoretical models algorithms the software, together with examples that illustrate performance. First, we present calculation, which includes excited-state radiative/non-radiative decay rate constant optical spectra. Then, multi-scale...
Both crystal packing and molecular size have strong influences on the charge mobility for organic semiconductors. The structures oligothiophene (nT) can be roughly classified into two types: Z = 2 (two molecules in one unit cell) or high temperature (HT) phase 4 low (LT) phase. Through first-principles calculations within Marcus electron transfer theory coupled with random walk simulation room diffusion constants, we found that hole of HT is about 3–4 times larger than LT because favors...
Abstract Deep understanding of the inherent luminescence mechanism is essential for development aggregation‐induced emission (AIE) materials and applications. We first note that intermolecular excitonic coupling much weaker in strength than intramolecular electron‐vibration a majority newly termed AIEgens, which leads to peak position insensitive coupling, hence conventional model J‐aggregation cannot effectively explain their AIE phenomena. Then, using multiscale computational approach...
Smart materials with ultralong phosphorescence are rarely investigated and reported. Herein we report on a series of molecules unique dynamic organic (UOP) features, enabled by manipulating intermolecular interactions through UV light irradiation. Our experimental data reveal that prolonged irradiation single-component phosphors PCzT, BCzT, FCzT under ambient conditions can activate UOP emission lifetimes spanning from 1.8 to 1330 ms. These also be deactivated back their original states...
The mechanism of charge transport in organic materials is still controversial from both experimental and theoretical perspectives. At room temperature, molecular deformations interact strongly with the carrier through intermolecular intramolecular phonons, suggesting a thermally activated hopping as described by Marcus electron transfer theory. However, several measurements have indicated that electronic behaves ``bandlike'' manner, decrease mobility increasing contradiction to description....
What is the most favorite and original chemistry developed in your research group? MOMAP, abbreviated for MOlecular MAterials Property prediction package, wherein key function thermal vibration correlation (TVCF) formalism excited state decay, allowing theoretical of light‐emitting quantum efficiency carrier mobility. MOMAP starts to be popular after its first launch 2015. How do you get into this specific field? Could please share some experiences with our readers? I was trained condensed...
Abstract Theoretical understanding of organic light-emitting diodes started from the quest to nature primary excitation in molecular and polymeric materials. We found electron correlation strength, bond-length alternation as well conjugation extent have strong influences on orderings lowest lying excited states through first application density matrix renormalization group theory quantum chemistry. The electro-injected free carriers (with spin 1/2) can form both singlet triplet bound states....