A5054438769- Graphene research and applications
- 2D Materials and Applications
- MXene and MAX Phase Materials
- Molecular Junctions and Nanostructures
- Boron and Carbon Nanomaterials Research
- Advanced Chemical Physics Studies
- Diamond and Carbon-based Materials Research
- Catalytic Processes in Materials Science
- Advancements in Battery Materials
- CO2 Reduction Techniques and Catalysts
- Topological Materials and Phenomena
- Metal and Thin Film Mechanics
- Advanced Battery Materials and Technologies
- Electrocatalysts for Energy Conversion
- Quantum and electron transport phenomena
- Carbon Nanotubes in Composites
- Fullerene Chemistry and Applications
- nanoparticles nucleation surface interactions
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Photocatalysis Techniques
- Advanced Condensed Matter Physics
- Machine Learning in Materials Science
- Surface and Thin Film Phenomena
- Covalent Organic Framework Applications
- Electronic and Structural Properties of Oxides
Xidian University
2015-2024
Fudan University
2007-2014
Institute of Modern Physics
2007-2014
Geophysical Laboratory
2012
Los Alamos National Laboratory
2011-2012
Carnegie Institution for Science
2012
Institute of Biophysics
1993-1999
Using density functional theory, we show that the long-believed transition-metal tetraborides (TB(4)) of tungsten and molybdenum are in fact triborides (TB(3)). This finding is supported by thermodynamic, mechanical, phonon instabilities TB(4), it challenges previously proposed origin superhardness these compounds predictability generally used hardness model. Theoretical calculations for newly identified stable TB(3) structure correctly reproduce their structural mechanical properties, as...
Using first-principles calculations, we show that, in spite of its relatively low shear modulus, boron suboxide (B${}_{6}$O) is superhard because high strength \ensuremath{\geqslant}38 GPa which originates from three-dimensional covalently bonded network B12 icosahedral units connected by and oxygen atoms. We further demonstrate that the resistance ${\mathrm{B}}_{6}$O related to strong B--B covalent bonds connect ${\mathrm{B}}_{12}$ units. These results challenge concept design intrinsically...
Abstract Emerging research in 2D materials has promoted the development of nanoelectronics. Ferromagnetic van der Waals (vdW) layered can be utilized to implement ultrathin spintronic devices with new functionalities. The theoretical investigation vdW scattering spin filters and magnetic tunnel junctions consisting atomically thin Fe 3 GeTe 2 (FGT) are reported. By nonequilibrium Green's function technique, polarization ballistic transport through single‐/double‐layer FGT sandwiched between...
Sodium ion batteries possess several advantages for large-scale energy storage, such as low cost and enhanced safety. However, graphite or other anode materials are not satisfactory because the large radius of Na+ hinders their embedding removal in charge discharge processes. Recently, a biphenylene network (BPN), two-dimensional (2D) carbon allotrope, has been synthesized. In this paper, we reveal potential possibility BPN Na storage material. The theoretical results indicate sodium battery...
A theoretical investigation on mechanical and electronic properties of Imma-carbon was performed by employing first-principles calculations based the density functional theory. The stability at ambient condition is approved phonon dispersion elastic constants calculations. analysis anisotropy hardness shows that nearly isotropy. large ideal strength indicate a potential superhard material. Ideal studies show (010) plane easy cleavage for Imma-carbon, mechanism discussed in detail. calculated...
Van der Waals (vdW) heterojunctions with type‐II band alignment, in which electrons and holes are localized distinct layers, play a central role optoelectronic devices solar cells. The present study analyzes type‐I→II alignment transition InSe–MoS 2 vdW heterostructure, proposed to be controlled via changing interlayer distance or applying perpendicular external electric field. position shift of InSe relative that MoS attributes surface polarization mechanism. Changing offset into type II...
The mechanical and electronic properties, the atomic deformation mechanism of recently reported monoclinic ($C$2/$m$) body-centered-tetragonal ($I$4/mmm) carbon polymorphs are studied by first-principles methods. calculated elastic moduli ideal strengths suggest that both have low compressibility superhard, but their relatively lower strength as compared with diamond indicates they intrinsically weaker because differences in bond lengths concomitant fluctuation valence charge density....
Experimental methods for preparing long linear atomic chains from graphene and using the to connect nanodevices are proposed based on classical first-principles molecular dynamics simulations. We show that these promising pull out monatomic chains, dope other atoms, such as boron, nitrogen, silicon, phosphorus in build smallest ultra-highly-integrated nanoelectron circuits near future.
Molecular dynamics simulations based on the Brenner potential, a tight-binding method, and Car-Parrinello algorithm were performed to explore conditions for pulling out long monatomic chains from graphite layer. The results show that method of pulling, ambient temperature, speed are important factors. indicate free carbon with macro length can be obtained at about $1000\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ if is much lower than $30\phantom{\rule{0.3em}{0ex}}\mathrm{m}∕\mathrm{s}$.
Kagome lattice is known to host Dirac electrons with exotic quantum magnetic states, which can lead topological and Chern insulating phases. A recent experiment has found that Fe 3 Sn 2 kagome supports massive fermions in the presence of ferromagnetic order. Herein, origin effective mass theoretically interpreted. By investigating formation mechanism spin‐polarized relation spin–orbit coupling (SOC) are clarified. On this basis, a method control proposed. The results reveal new phenomenon...
Metal–air batteries have an outstanding advantage of combining high‐energy‐density metal anodes with active air cathodes. The advanced properties layered materials can be utilized to improve the internal reaction rate and charge storage metal–air batteries. Layered MoSi 2 N 4 is a newly synthesized MAX phase (where M transition metal, A Al or Si, X C, N, both). This work investigates possibility , phase, as both cathode anode Zn–air mechanism Zn revealed. As material, from state I III occurs...
A molecular dynamics procedure is developed to search for cluster isomers and used study the isomer spectrum of C36 with Brenner potential. Beginning isolated carbon atom, quickly arrives at D6h cage lowest potential produces other 410 isomers. Among these isomers, we selected ones typical cage, bowl, sheet structures calculate their free energies 2300 K performed simulations starting either from 36 atoms diluted in He buffer gas kept or under same conditions, which show that microsystem...