A5035917626- 2D Materials and Applications
- Graphene research and applications
- MXene and MAX Phase Materials
- Perovskite Materials and Applications
- Nanowire Synthesis and Applications
- Chalcogenide Semiconductor Thin Films
- Advancements in Battery Materials
- Quantum Dots Synthesis And Properties
- ZnO doping and properties
- Electronic and Structural Properties of Oxides
- Solid-state spectroscopy and crystallography
- Advanced Battery Materials and Technologies
- Multiferroics and related materials
- Molecular Junctions and Nanostructures
- Ferroelectric and Piezoelectric Materials
- Topological Materials and Phenomena
- Advanced Semiconductor Detectors and Materials
- Semiconductor Quantum Structures and Devices
- Semiconductor materials and interfaces
- Electrocatalysts for Energy Conversion
- Advanced Photocatalysis Techniques
- Semiconductor materials and devices
- Advancements in Semiconductor Devices and Circuit Design
- Transition Metal Oxide Nanomaterials
- Graphene and Nanomaterials Applications
China Jiliang University
2016-2025
Shanghai Institute of Technical Physics
2012-2025
Optica
2014-2025
Hefei University of Technology
2024
Huazhong University of Science and Technology
2016-2023
Anhui University
2020-2021
Infrared Laboratories (United States)
2018
Hangzhou Academy of Agricultural Sciences
2017
Chinese Academy of Sciences
2009-2016
Wuhan National Laboratory for Optoelectronics
2016
The precise control of the edge geometry and crystal shape monolayer MoS2 is particular importance for their application in nanoelectronics photoelectro catalysts. Here, we reveal a crucial role chemical potential determination equilibrium (ES) structure by using density-functional theory calculations. Applying Wulff construction rule, our results demonstrate evolution flake from dodecagonal shape, then to hexagonal triangular with variation Mo-rich S-rich condition, ES changes...
Superior catalytic activity and high chemical stability of inexpensive electrocatalysts for the hydrogen evolution reaction (HER) are crucial to large-scale production from water. The nonprecious two-dimensional MoSe2 materials emerge as a potential candidate, improvement their depends on optimization active sites at both edges basal plane. Herein, structural stability, electrocatalytic activity, HER mechanisms series structures including point defects, holes, have been explored by using...
Two-dimensional (2D) layered MoS2 nanosheets possess great potential as anode materials for lithium ion batteries (LIBs), but they still suffer from poor cycling performance. Improving the stability of electrode depends on a deep understanding their dynamic structural evolution and reaction kinetics in lithiation process. Herein, thermodynamic phase diagrams dynamics MoS2-based nanostructures with intercalation ions are studied by using first-principles calculations ab initio molecular...
Atomically thin Janus transition metal dichalcogenides (JTMDs) with an asymmetric structure have emerged as a new class of intriguing two-dimensional (2D) semiconductor materials. Using state-of-the-art density functional theory (DFT) calculations, we systematically investigate the structural, electronic, and optical properties JTMD monolayers heterostructures. Our calculated results indicate that suffer from bending strain but present high thermodynamic stability. All them are...
The energetics and growth kinetics of graphene edges during CVD on Cu(111) other catalyst surfaces are explored by density functional theory (DFT) calculations. Different from in vacuum, the reconstructions both armchair (AC) zigzag (ZZ) energetically less stable because passivation catalytic surface. Furthermore, we predicated that, most used surface, each AC-like site edge is intended to be passivated a Cu atom. Such an unexpected significantly lowers barrier incorporating carbon atoms...
Superior catalytic activity and high chemical stability of inexpensive electrocatalysts for the oxygen reduction reaction (ORR) are crucial to large-scale practical application fuel cells. The nonprecious metal/N modified graphene regarded as one potential candidates, further enhancement their depends on improving active sites at not only edges but also its basal plane. Herein, ORR mechanism pathways Co–N co-doping onto plane have been studied by using first-principles calculations ab initio...
Ground-state structures of supported C clusters, CN (N = 16, ..., 26), on four selected transition metal surfaces [Rh(111), Ru(0001), Ni(111), and Cu(111)] are systematically explored by ab initio calculations. It is found that the core–shell structured C21, which a fraction C60 possessing three isolated pentagons C3v symmetry, very stable magic cluster all these surfaces. Comparison with experimental scanning tunneling microscopy images, dI/dV curves, heights proves C21 experimentally...
Understanding the microscopic mechanism of chemical vapor deposition (CVD) growth two-dimensional molybdenum disulfide (2D MoS2) is a fundamental issue towards function-oriented controlled growth. In this work, we report results on revealing kinetics 2D MoS2 via capturing nucleation seed, evolution morphology, edge structure and terminations at atomic scale during CVD using transmission electron microscopy (TEM) scanning (STEM) studies. The direct few- mono-layer onto graphene based TEM...
The deep understanding of nucleation and growth mechanisms is fundamental for the precise control size, layer number, crystal quality two-dimensional (2D) transition-metal dichalcogenides (TMDs) with chemical vapor deposition (CVD) method. In this work, we present a systematic spectroscopic study CVD-grown MoS2, two types MoS2 flakes have been identified: one type flake contains central nanoparticle multilayer structure, other dominated by triangular monolayer or bilayer structures. Our...
Stabilizing polysulfide shuttle while ensuring high sulfur loading holds the key to realizing energy density of lithium–sulfur (Li–S) batteries. Herein we present our first-principles calculation on borophene as host cathode in Li–S battery. The adsorption energies cluster (S8) and its discharge products (Li2S8, Li2S6, Li2S4, Li2S2, Li2S) are calculated. Our results indicate that can trap lithium polysulfides stably effectively, which could avoid effect improve utilization active material....
The dissociation of carbon feedstock is a crucial step for understanding the mechanism graphene chemical vapor deposition (CVD) growth. Using first-principles calculations, we performed comprehensive theoretical study population various active species, including monomers and radicals, CHi (i = 1, 2, 3, 4), on four representative transition-metal surfaces, Cu(111), Ni(111), Ir(111) Rh(111), under different experimental conditions. On Cu surface, which less active, CH C at subsurface found to...
Two-dimensional VS2 nanomaterials have emerged as highly efficient and inexpensive electrocatalysts for the hydrogen evolution reaction (HER), further improvement of their HER performance depends on understanding catalytic mechanism activity in various pristine defective structures. Here, structural stability, electronic properties, monolayer nanosheets with intrinsic point defects are studied by using first-principles calculations. Compared to most-studied 2H-phase MoS2 basal plane, both...
Control of ferromagnetism is critical importance for a variety proposed spintronic and topological quantum technologies. Inducing long-range ferromagnetic order in ultrathin 2D crystals will provide more functional possibility to combine their unique electronic, optical mechanical properties develop new multifunctional coupled applications. Recently discovered intrinsic such as Cr2Ge2Te6, CrI3 Fe3GeTe2 are intrinsically only below room temperature, mostly far temperature (Curie ~20-207 K)....
Using density-functional theory calculations including a Hubbard U term we explore structural stability, electronic and magnetic properties of Fe-doped MoS2 nanosheets. Unlike previous reports, the geometry stability Fe dopant atoms in nanosheets strongly depend on chemical potential layer number sheets. The substitution at Mo sites are energetically favorable monolayer formation intercalated substitutional complexes preferred bilayer multilayer ones under S-rich regime that is popular...
Abstract Multicolor photodetection, essential for applications in infrared imaging, environmental monitoring, and spectral analysis, is often limited by the narrow bandgaps of conventional materials, which struggle with speed, sensitivity, room‐temperature operation. We address these issues a multicolor uncooled photodetector based on an asymmetric Au/SnS/Gr vertical heterojunction inversion‐symmetry breaking. This design utilizes complementary SnS graphene to enhance efficiency carriers'...
We report a novel phase separation phenomenon observed in the growth of ternary In(x)Ga(1-x)As nanowires by metalorganic chemical vapor deposition. A spontaneous formation core-shell is investigated cross-sectional transmission electron microscopy, revealing compositional complexity within nanowires. It has been found that for high precursor flow rates generate cores with In-rich shells, while low produce binary GaAs shells. First-principle calculations combined thermodynamic considerations...
Tungsten ditellurium (WTe2) is one of most important layered transition metal dichalcogenides (TMDs) and exhibits various prominent physical properties. All the present methods for WTe2 preparation need strict conditions such as high temperature or cannot be applied in large scale, which limits its practical applications. In addition, studies on focus properties, whereas electrochemical properties are still illusive with little investigation. Here, we develop a facile scalable two-step...
Two-dimensional (2D) boron sheets (i.e., borophene) have a huge potential as basic building block in nanoelectronics and optoelectronics; such situation is greatly promoted by recent experiments on fabrication of borophene silver substrates. However, the fundamental atomic structure Ag substrate still under debate, which impedes further exploration its properties. Herein, electronic properties an Ag(111) surface been studied using first-principles calculations ab initio molecular dynamics...
Recent success in the chemical vapor deposition (CVD) growth of atomically thin transition metal dichalcogenide (TMD) crystals opens up prospects for exploiting these materials nanoelectronic and optoelectronic devices. However, CVD-grown TMDs often suffer from weak crystal quality because formation defects during growth, which makes a large impact on their electrical optical properties. Here, we report facile synthesis high-quality MoS2 monolayers through sodium halide-assisted CVD method....