A5036516834- 2D Materials and Applications
- Graphene research and applications
- Topological Materials and Phenomena
- MXene and MAX Phase Materials
- Multiferroics and related materials
- Advanced Photocatalysis Techniques
- Perovskite Materials and Applications
- Advanced Condensed Matter Physics
- Magnetic properties of thin films
- Supercapacitor Materials and Fabrication
- Ga2O3 and related materials
- Advanced Battery Materials and Technologies
- Advanced battery technologies research
- Electrocatalysts for Energy Conversion
- Electronic and Structural Properties of Oxides
- Ferroelectric and Piezoelectric Materials
- Advancements in Battery Materials
- Ammonia Synthesis and Nitrogen Reduction
- Quantum and electron transport phenomena
- Magnetic and transport properties of perovskites and related materials
- ZnO doping and properties
- Physics of Superconductivity and Magnetism
- Quantum Dots Synthesis And Properties
- Iron-based superconductors research
- Boron and Carbon Nanomaterials Research
State Key Laboratory of Crystal Materials
2016-2025
Southwest University
2022-2025
Shandong University
2016-2025
Crystal Research (United States)
2025
Yibin University
2024
Xizang Minzu University
2022-2024
Lanzhou University of Technology
2019-2024
Shanxi Academy of Forestry
2024
Guangdong University of Technology
2024
University of Southampton
2024
Oxygen vacancies in crystal have important impacts on the electronic properties of ZnO. With ZnO(2) as precursors, we introduce a high concentration oxygen into ZnO successfully. The obtained exhibits yellow color, and absorption edge shifts to longer wavelength. Raman XPS spectra reveal that decreased when samples are annealed at higher temperature air. It is consistent with theory calculation. increasing results narrowing bandgap increases visible light can be confirmed by enhancement...
First-principles calculations are performed to study the electronic and magnetic properties of VX(2) monolayers (X = S, Se). Our results unveil that exhibit exciting ferromagnetic behavior, offering evidence existence behavior in pristine 2D monolayers. Furthermore, interestingly, both moments strength coupling increase rapidly with increasing isotropic strain from -5% 5% for It is proposed strain-dependent moment related strong ionic-covalent bonds, while ferromagnetism variation arise...
Very recently, two-dimensional nanosheets of MoSe2, MoTe2 and WS2 were successfully synthesized experimentally [Science, 2011, 331, 568]. In the present work, electronic magnetic properties perfect, vacancy-doped, nonmetal element (H, B, C, N, O, F) adsorbed monolayers are systematically investigated by means first-principles calculations to give a detailed understanding these materials. It is found that: (1) exhibit surprising confinement-induced indirect-direct-gap crossover; (2) among all...
Identifying suitable electrodes materials with desirable electrochemical properties is urgently needed for the next generation of renewable energy technologies. Here we report an ideal candidate material, Mo2C monolayer, not only required large capacity but also high stability and mobility by means first-principles calculations. After ensuring its dynamical thermal stabilities, various low Li Na adsorption sites are identified, electric conductivity host material maintained. The calculated...
We propose a two-dimensional crystal which possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 (bilayer) high carrier mobilities similar to those phosphorene: GeP3. GeP3 has stable three-dimensional layered bulk counterpart is metallic known from experiment since 1970. It small cleavage energy, suggests exfoliation material as viable means for the preparation mono- few-layer materials. The shows strong interlayer quantum confinement effects, resulting in gap reduction bilayer,...
The geometric and electronic structures of graphene adsorption on MoS2 monolayer have been studied by using density functional theory. It is found that bound to with an interlayer spacing 3.32 Å a binding energy −23 meV per C atom irrespective arrangement, indicating weak interaction between MoS2. A detailed analysis the structure indicates nearly linear band dispersion relation can be preserved in MoS2/graphene hybrid accompanied small band-gap (2 meV) opening due variation on-site induced...
2D PtSSe for photocatalytic water splitting under visible or infrared light.
Highly stable antimonene, as the cousin of phosphorene from group-VA, has opened up exciting realms in two-dimensional (2D) materials family. However, pristine antimonene is an indirect band gap semiconductor, which greatly restricts its applications for optoelectronics devices. Identifying suitable materials, both responsive to incident photons and efficient carrier transfer, urgently needed ultrathin Herein, by means first-principles computations we found that it rather feasible realize a...
Two-dimensional valleytronic systems can provide information storage and processing advantages that complement or surpass those of conventional charge- spin-based semiconductor technologies. The major challenge currently is to realize valley polarization for manipulating the degree freedom. Here, we propose be readily achieved in Janus single-layer MoSSe through magnetic doping, which highly feasible experiment. Due inversion symmetry breaking combined with strong spin-orbit coupling (SOC),...
Layered materials exhibit intriguing electronic characteristics and the search for new types of two-dimensional (2D) structures is importance future device fabrication. Using state-of-art first principle calculations, we identify characterize structural properties two 2D layered arsenic materials, namely, its alloy AsSb. The stable configuration confirmed to be low-buckled hexagonal structure by phonon binding energy calculations. monolayer exhibits indirect semiconducting with gap around...
Two-dimensional topological insulators (2D TIs) are a remarkable class of atomically thin layered materials that exhibit unique symmetry-protected helical metallic edge states with an insulating interior. Recent years have seen tremendous surge in research this intriguing new state quantum matter. In Perspective, we summarize major milestones and the most significant progress latest developments material discovery property characterization 2D TI research. We categorize large number rich...
Recently synthesized atomically thin boron sheets (that is, borophene) provide a fascinating template for new material property discovery. Here, we report findings of an extraordinary combination unusual mechanical and electronic properties in hydrogenated borophene, known as borophane, from first-principles calculations. This novel 2D has been shown to exhibit robust Dirac transport physics. Our study unveils that borophane is auxetic with surprising negative Poisson's ratio stemming its...
Two-dimensional auxetic materials have attracted considerable attention due to their potential applications in medicine, tougher composites, defense, and so on. However, they are scare especially at low dimension, as mainly realized engineered structures. Here, using first-principles calculations, we identify a compelling two-dimensional material, single-layer Ag2S, which possesses large negative Poisson's ratios both in-plane out-of-plane directions, but anisotropic ultralow Young's...
An organometal halide perovskite supported Pt single-atom photocatalyst is developed for efficient H 2 evolution with a superb STH of 4.50%.
A major obstacle to reaching the wide applications of valleytronics operations is lack suitable anomalous valley Hall (AVH) materials, which should be easily fabricated and exhibit spontaneous polarization. Here, we identify an excellent two-dimensional AVH material, namely single-layer $\mathrm{N}{\mathrm{b}}_{3}{\mathrm{I}}_{8}$, based on first principles. Single-layer $\mathrm{N}{\mathrm{b}}_{3}{\mathrm{I}}_{8}$ a robust ferromagnetic semiconductor with moderate band gap. More...
The current focus of valleytronics research lies in how to produce valley polarization. Although many schemes have been broadly studied, spontaneous polarization is rarely explored. Here, we report the discovery a two-dimensional material with long-pursued spin and polarizations. Using first-principles calculations, reveal that single-layer LaBr2 dynamically thermally stable, which could be exfoliated from its bulk material. Single-layer found compelling ferromagnetic semiconductor. More...
Critical ecological restoration and reconstruction information can be presented by distinguishing the vegetation dynamics due to human activities climate changes determining main driving factors. In this study, long-term (1982–2020) satellite-derived Normalized Difference Vegetation Index (NDVI) data sets climatic factors were employed analyze spatiotemporal patterns of in Mu Us Sandy Land (MUSL). addition, study investigated their links variations temperatures (T) precipitations (P),...
Investigating a high-efficiency photoelectrochemical (PEC) system is an essential strategy to realize solar energy conversion, and the catalytic activity mostly regulated by intrinsic electronic structure. Here, we synthesize ferromagnetic ZnFe2O4 (ZFO) photoelectrode with improved property introducing cation disorder oxygen vacancies. Ferromagnetic enables significant enhancement of PEC performance simply placement permanent magnet provide magnetic field. The improvement assigned electron...
Here we present first-principles calculations to investigate systematically the electronic behavior and electron energy low-loss spectra (EELS) of monolayer, bilayer, four-layer, bulk configurations periodic GaX (X = S, Se), as well effect mechanical strain on properties monolayer. We predicate that monolayer is a semiconductor with an indirect band gap, however, difference between direct gaps so small electrons can transfer easily this minimum amount thermal energy. Owning strong surface...
One of the major obstacles to a wide application range quantum spin Hall (QSH) effect is lack suitable QSH insulators with large bulk gap. By means first-principles calculations including relativistic effects, we predict that methyl-functionalized bismuth, antimony, and lead bilayers (Me-Bi, Me-Sb, Me-Pb) are 2D topological (TIs) protected Dirac type helical edge states, thus systems. In addition explicitly obtained nontrivial characteristic these systems confirmed by calculated Z2...
By means of density functional theory (DFT) computations, we predict that the suitable strain modulation honeycomb arsenene results in a unique two-dimensional (2D) topological insulator (TI) with sizable bulk gap (up to 696 meV), which could be characterized and utilized at room temperature. Without considering any spin–orbit coupling, band inversion occurs around Gamma (G) point tensile strains larger than 11.7%, indicates quantum spin Hall effect appropriate strains. The nontrivial phase...
The layered graphene/g-C3N4 composites show high conductivity, electrocatalytic performance and visible light response have potential applications in microelectronic devices photocatalytic technology. In the present work, stacking patterns correlations between electronic structures related properties of bilayers are investigated systematically by means first-principles calculations. Our results indicate that band gap can be up to 108.5 meV, which is large enough for opening at room...
Two-dimensional (2D) topological insulators (TIs) hold promise for applications in spintronics based on the fact that propagation direction of edge electrons a 2D TI is robustly linked to their spin origination. Here, with use first-principles calculations, we predict family robust TIs monolayer square transition metal dichalcogenides (MoS2, MoSe2, MoTe2, WS2, WSe2, and WTe2). Sizeable intrinsic nontrivial bulk band gaps ranging from 24 187 meV are obtained, guarantying quantum Hall (QSH)...