A5029297311- Graphene research and applications
- 2D Materials and Applications
- Crystal Structures and Properties
- High-pressure geophysics and materials
- Hydrogen Storage and Materials
- Chalcogenide Semiconductor Thin Films
- Chemical and Physical Properties of Materials
- Heusler alloys: electronic and magnetic properties
- Solid State Laser Technologies
- Copper-based nanomaterials and applications
- Boron and Carbon Nanomaterials Research
- Quantum Dots Synthesis And Properties
- MXene and MAX Phase Materials
- Molecular Junctions and Nanostructures
- Advancements in Battery Materials
- Advanced Chemical Physics Studies
- Solid-state spectroscopy and crystallography
- Perovskite Materials and Applications
- Advanced Condensed Matter Physics
- Mineralogy and Gemology Studies
Wuhan University of Technology
2022-2023
State Key Laboratory of Crystal Materials
2012-2014
Shandong University
2012-2014
University College London
2007-2008
Queen Mary University of London
2007
Hydrogen interactions with undefective and defective graphitic structures were investigated by first-principles simulations. Structural vacancies identified to promote the dissociation of molecular hydrogen a reduced activation barrier $0.63\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$, compared $2.38\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ for perfect graphene. However, bind too strongly spill-over mechanisms be effective. An isolated vacancy in graphene can four atoms, but metastable magnetic...
New nonlinear optical (NLO) TmCa4O(BO3)3 (TmCOB) crystals were grown by the Czochralski method. X-ray powder diffraction results indicated that TmCOB belong to monoclinic system with space group Cm. The unit cell parameters calculated be a = 8.0679 Å, b 16.0140 c 3.5224 α γ 90° and β 101.1115°. Disorder distribution of Ca2+ Tm3+ in was observed, from which molecular formula found (Tm0.78Ca0.22)(Ca3.78Tm0.22)O(BO3)3. relationships between crystallographic axes principal determined, refractive...
Abstract The effect of substitution Cr in 2H‐CrSe 2 by Fe and Co on its electronic, optical, magnetic properties is studied first‐principles density functional theory. Spin‐polarized semiconducting state realized CrSe substitutional doping Co, while a semimetallic obtained the moment after 4.52 μ B . On substitution, it observed that system presents metallic properties, with relatively low light absorption reflectance, good transparency. 2.71 coefficient to visible increases peak value...
In general, the presence of shared edges polyhedra for high-valence low-coordinated small cations is rarely seen except under extreme conditions such as high pressure. However, ambient-pressure synthesis KZnB3O6 built edge-sharing BO4 tetrahedra contrary to this. By investigating molecular dynamics, lattice and electronic properties via density functional theory, we studied origin phase stability (es) "corner-sharing (cs)" KZnB3O6. Lattice dynamics results show that there are no phonon...
Spin-polarized first-principles calculations were employed to study the initial stages of water interactions with Ti-doped carbon nanotubes (CNTs), aiming explore their potentials for splitting generate hydrogen or as practical storage systems involving moisture. The rate-limiting barrier first H2O is 0.48eV on a semiconducting (8,0) CNT, and 0.41eV metallic (5,5) CNT. second only 0.12eV, accompanied by formation release H2 molecule.
High-pressure ferroelastic transition of rutile- to CaCl2-type SnO2 is investigated within density functional theory and Landau free energy theory. The calculated map around the ground state successfully used clarify softening mechanism B1g mode (order parameter Q) coupling between soft transverse acoustic (TA) (strain ɛ). It found that Sn-O-Sn bending induced effectively slows excess increase caused by bond stretching, while TA further decreases since lattice distortion strain ɛ minimizes...
Geometric optimization and electronic properties of Stone–Wales defective antimonene nanotubes were calculated using the method first-principles calculations based on density functional theory. The possible orientations zigzag/armchair nanostructures when defects formed investigated, respectively. band structures, partial states, electron isosurfaces to reveal influence nanotubes. When structure changed from monolayer tube, indirect gap semiconductor transformed a direct semiconductor....
The photogalvanic effect (PGE) enables materials to generate photocurrent under zero bias and has a high polarization sensitivity in broadband range, showing potential applications the low-power two dimensional (2D) optoelectronic devices. Here, we compare PGE for zigzag antimonene nanoribbons (SbNR) edge-modified by H, Cr Co atoms visible range based on quantum transport calculations. It is found that photoresponse extinction ratio of Cr-SbNR Co-SbNR are spin-polarized compared those...