A5034441438- Topological Materials and Phenomena
- Electrocatalysts for Energy Conversion
- GaN-based semiconductor devices and materials
- Minerals Flotation and Separation Techniques
- 2D Materials and Applications
- Graphene research and applications
- Semiconductor materials and devices
- Glass properties and applications
- ZnO doping and properties
- Ga2O3 and related materials
- Chalcogenide Semiconductor Thin Films
- MXene and MAX Phase Materials
- Ion-surface interactions and analysis
- Metal Extraction and Bioleaching
- Quantum Dots Synthesis And Properties
- Advanced battery technologies research
- Fuel Cells and Related Materials
- Mineral Processing and Grinding
- Electronic and Structural Properties of Oxides
- Magnetic Properties and Applications
- Dust and Plasma Wave Phenomena
- Building materials and conservation
- Electrical and Bioimpedance Tomography
- X-ray Spectroscopy and Fluorescence Analysis
- Adsorption and biosorption for pollutant removal
Central South University
2024-2025
Dongguan University of Technology
2022-2024
University College London
2016-2023
Southeast University
2021
Southern University of Science and Technology
2021
Yulin Normal University
2019-2020
Harbin Institute of Technology
2016-2019
Thomas Young Centre
2018
Imperial College London
2018
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years research, remain poorly understood. key difficulty in the description dominant charged defects determining a consistent position corresponding levels, which difficult to derive using standard supercell calculations. In complementary approach, we take advantage embedded cluster methodology that provides direct access common zero electrostatic potential...
Topological nodal lines are open or closed one-dimensional manifolds formed by symmetry-protected band crossings in momentum space. Here we propose one hybrid type of lines, i.e., the intersecting rings, which exhibit hourglass dispersions guaranteed two glide mirror symmetries. By performing first-principles calculations, identify that type-I and type-II topological phonons coexist a realistic material ${\mathrm{AgAlO}}_{2}$, forming hybrid-type rings. Moreover, nodal-ring display unique...
This work investigates coal desulfurization by using reverse flotation. In this method, pyrite (the only source of sulfur in the studied coal) was separated from meta-bituminous three different depressants (starch, dextrin and humic acid). A novel variable elimination approach used to determine contribution depressant type concentration on performance. The results showed that recoveries are influenced while highest recovery achieved presence acid. Therefore, acid should be flotation rougher...
Oxygen is the most common unintentional impurity found in GaN. We study interaction between substitutional oxygen (ON) and gallium vacancy (VGa) to form a point defect complex The formation energy of largely reduced n-type GaN by complexing with oxygen, while thermodynamic optical transition levels remain within bandgap. spectroscopy this using hybrid quantum-mechanical molecular-mechanical embedded-cluster approach. reveal how single center can be responsible for multiband luminescence,...
Abstract Based on first‐principles calculations, the potential of Ti 2 CO monolayer (MXene) as a single‐atom catalyst (SAC) support for 3d transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) is studied oxidation. We first screen effect according to stability single atom find that Sc supported have stronger adsorption energy than cohesive their bulk counterparts therefore, we selected further catalytic reactions. The reactivity are verified by electronic structure charge...
Using hybrid quantum mechanical/molecular mechanical (QM/MM) embedded cluster calculations, we investigate the stabilization of silicon and oxygen dopants in GaN. Formation energies Si on a Ga site O an N are calculated at two levels theory using conventional thermochemical kinetic exchange correlation density functionals (B97-2 BB1k). We confirm shallow donor nature these substitutional defects. find that 0/1+ transition for both species lie well above bottom conduction band, agreement with...
A universal scaling relationship between H binding energy and anion p-band center of doped MoS<sub>2</sub>, MoSe<sub>2</sub> MoTe<sub>2</sub>.
We systematically study the giant anisotropic optoelectronics in layered PbSnX2 (X = S/Se). The highly mainly originates from asymmetric sublattices SnX, resulting anisotropy of photoelectronic properties with fascinating visible light absorption range single-layer and bilayer PbSnX2. employ uniaxial strain both x y directions find an indirect-to-direct band gap transition, while quasiparticle indirect presents excellent linear scaling biaxial monolayer also demonstrate ultrahigh mobilities...
Magnetic topological states of matter provide a fertile playground for emerging physics and phenomena. The current main focus is on materials whose magnetism stems from 3d magnetic transition elements, e.g. , MnBi 2 Te 4 Fe 3 Sn Co S . In contrast, with the rare earth elements remain largely unexplored. Here we report antiferromagnet GdAuAl Ge as candidate metal. Angle resolved photoemission spectroscopy (ARPES) first-principles calculations have revealed multiple bulk bands crossing Fermi...
Cu impurities are reported to have significant effects on the electrical and optical properties of bulk ZnO. In this work, we study defect in ZnO using hybrid quantum mechanical/molecular mechanical (QM/MM)–embedded cluster calculations based a multi-region approach that allows us model defects at true dilute limit, with polarization described an accurate consistent manner. We compute electronic structure, energetics, geometries impurities, including substitutional interstitial...
In GaN:Mg, the MgGa acceptor is compensated extensively by formation of nitrogen vacancies (VN) and Mg interstitials (Mgi). However, we show that such compensation can be overcome forming two kinds Mg-rich complexes: one contains VN other only Mgi. Such complexing not neutralizes Mgi but also forms better complex acceptors have lower energies smaller hole localization than isolated MgGa. Our results help explain different doping behaviors in samples grown methods.
Based on fluid equations, we show a time-dependent self-consistent nonlinear model for void formation in magnetized dusty plasmas. The cylindrical configuration is applied to better illustrate the effects of static magnetic field, considering azimuthal motion dusts. evolution dust and rotation particles are then investigated numerically. results that, similar unmagnetized one-dimensional model, radial ion drag plays crucial role void. Moreover, driven by force exerting dust. As component...
In two dimensions, intrinsic second-order topological insulators (SOTIs) are characterized by corner states that emerge at the intersections of distinct edges with reversed mass signs, enforced spatial symmetries. Here, we present a comprehensive investigation within class BDI to clarify symmetry conditions ensuring presence SOTIs in dimensions. We reveal (anti-)commutation relationship between symmetries and chiral is reliable indicator states. Through first-principles calculations,...
Van der Waals heterostructures (vdWHs) are effective platforms for exploring various attractive topological phases. Here, based on the low-energy k·p model, we propose that type-III vdWHs, which were previously considered as only belonging to trivial metallic phases, can realize nontrivial quantum spin Hall (QSH) effect. We reveal band inversion of such a QSH phase is attributed alignment momentum space matching, i.e., conduction minimum and valence maximum located at same point in near...