A5057226383- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- MXene and MAX Phase Materials
- 2D Materials and Applications
- Phase-change materials and chalcogenides
- Chalcogenide Semiconductor Thin Films
- Advanced Photocatalysis Techniques
- Magnetic properties of thin films
- Advanced Thermoelectric Materials and Devices
- Magnetic Properties of Alloys
- Graphene research and applications
- High Temperature Alloys and Creep
- Intermetallics and Advanced Alloy Properties
- Ferroelectric and Negative Capacitance Devices
- Electronic and Structural Properties of Oxides
- Transition Metal Oxide Nanomaterials
- Electrocatalysts for Energy Conversion
- Magnetic and transport properties of perovskites and related materials
- Advanced Memory and Neural Computing
- Rare-earth and actinide compounds
- biodegradable polymer synthesis and properties
- Solid-state spectroscopy and crystallography
- Magnetic Properties and Applications
- High Entropy Alloys Studies
- Perovskite Materials and Applications
Beihang University
2016-2025
China Iron and Steel Research Institute Group
2009-2025
Shanghai Jiao Tong University
2024
Anhui University of Technology
2021-2024
Huazhong University of Science and Technology
2011-2024
Dalian University of Technology
2012-2024
Capital Medical University
2022-2024
Capital University
2024
The University of Tokyo
2023-2024
Soochow University
2022-2024
In recent years, a new large family of two dimensional transition metal carbides, carbonitrides, and nitrides, so-called MXenes, have grabbed considerable attention, owing to their many fascinating physical chemical properties that are closely related the rich diversity elemental compositions surface terminations. particular, it is easy for MXenes form composites with other materials such as polymers, oxides, carbon nanotubes, which further provides an effective way tune various...
Identifying suitable photocatalysts for photocatalytic water splitting to produce hydrogen fuel<italic>via</italic>sunlight is an arduous task by the traditional trial-and-error method.
Graphene-like two-dimensional materials have garnered tremendous interest as emerging device for nanoelectronics due to their remarkable properties. However, applications in spintronics been limited by the lack of intrinsic magnetism. Here, using hybrid density functional theory, we predict ferromagnetic behavior a graphene-like Cr2C crystal that belongs MXenes family. The ferromagnetism, arising from itinerant Cr d electrons, introduces half-metallicity MXene, with half-metallic gap large...
Intrinsically ferromagnetic 2D semiconductors are essential and highly sought for nanoscale spintronics, but they can only be obtained from bulk crystals, while the possibility to create intrinsic ferromagnets antiferromagnets remains unknown. Herein on basis of ab initio calculations, we demonstrate this feasibility with discovery ferromagnetism in an emerging class single-layer CrOX (CrOCl CrOBr monolayers), which show robust ordering, large spin polarization, high Curie temperature. These...
Hydrogen fuel produced from water splitting using solar energy and a catalyst is clean renewable future source. Great efforts in searching for photocatalysts that are highly efficient, inexpensive, capable of harvesting sunlight have been made the last decade, which, however, not yet achieved single material system so far. Here, we predict MoS2/AlN(GaN) van der Waals (vdW) heterostructures sufficiently efficient under visible-light irradiation based on ab initio calculations. Contrary to...
A new family of transition metal borides MBenes are reported with remarkable applications in Li ion batteries and electrocatalysis.
Abstract Searching for highly efficient, stable, and cost‐effective electrocatalysts water splitting oxygen reduction reaction (ORR) is critical renewable energies, yet it remains a great challenge. Here, by performing an unbiased structural search first‐principles calculations, the electrocatalytic performance of emerging 2D transitional‐metal carbides, MC 2 (M represents transition metal Ti, V, Nb, Ta, Mo, C carbon), systematically investigated. Owing to their super stability outstanding...
Phase change materials based on chalcogenide alloys play an important role in optical and electrical memory devices. Both applications rely the reversible phase transition of these between amorphous metastable cubic states. However, their atomic arrangements are not yet clear, which results unknown mechanism utilization. Here using ab initio calculations we have determined arrangements. The show that structure consists special repeated units possessing rocksalt symmetry, whereas so-called...
Two-dimensional (2D) transition metal carbides/nitrides Mn+1Xn labeled as MXenes are attracting increasing interest due to promising applications Li-ion battery anodes and hybrid electro-chemical capacitors. To realize devices in future flexible practical applications, it is necessary have a full understanding of the mechanical properties under deformation. In this study, we extensively investigated stress-strain curves deformation mechanisms response tensile stress by first principles...
Atomically thin two-dimensional (2D) materials have received considerable research interest due to their extraordinary properties and promising applications. Here we predict the monolayered indium triphosphide (InP3) as a new semiconducting 2D material with range of favorable functional by means ab initio calculations. The InP3 crystal shows high stability promise experimental synthesis. It possesses an indirect band gap 1.14 eV electron mobility 1919 cm2 V-1 s-1, which can be strongly...
Ni@Mo 2 B can be used as a HER/OER bifunctional electrocatalyst while Cu@Mo an OER/ORR electrocatalyst.
MXenes are a large family of two-dimensional (2D) early transition metal carbides that have shown great potential for host applications ranging from electrodes in supercapacitors and batteries to sensors reinforcements polymers. Here, on the basis first-principles calculations, we predict Mo2MC2O2 (M = Ti, Zr, or Hf), belonging recently discovered new class with double elements an ordered structure, robust quantum spin Hall (QSH) insulators. A tight-binding (TB) model based dz2-, dxy-,...
Development of novel van der Waals (vdW) heterostructures from various two-dimensional (2D) materials shows unprecedented possibilities by combining the advantageous properties their building layers.
Searching for highly efficient and eco-friendly photocatalysts water splitting is essential renewable conversion storage of inexhaustible solar energy but remains a great challenge. Herein, based on the new emerging two-dimensional (2D) material MoSi2N4, we report novel Janus MoSiGeN4 WSiGeN4 structures with excellent stabilities potentials in photocatalytic applications through first-principles calculations. Comprehensive studies show that MoSiGeN4, exhibit semiconductor characteristics an...
The synthesis methods, properties and applications for energy storage electrocatalysis of MBenes were summarized. Furthermore, discussions perspectives on the existing problems, major challenges future development provided.
$\mathrm{GeTe}/{\mathrm{Sb}}_{2}{\mathrm{Te}}_{3}$ superlattice phase-change memory devices demonstrated greatly improved performance over that of ${\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}{\mathrm{Te}}_{5}$, a prototype record media for random access memory. In this work, we show type exhibits topological insulating behavior on the basis ab initio calculations. The analysis band structures and parities as well ${Z}_{2}$ invariants unravels nature in these artificial materials. Furthermore,...
The InSe-family monolayers exhibit high electron mobility, small exciton binding energy, and distinguished optical responses under visible-light irradiation.
Mo<sub>x</sub>C<sub>y</sub> monolayers and their potential application as anodes for LIBs/SIBs.
Resistive random access memory (RRAM) is a very promising next generation non-volatile RAM, with quite significant advantages over the widely used silicon-based Flash memories. For RRAM, material switchable resistance, working as storage medium, most important part for performance of memory. In this review, start, some general hints materials selection are proposed. Then recent studies on emerging from perspective science summarized: various resistance switch (RS) behavior and underlying...
Ge(2)Sb(2)Te(5) (GST) is a technologically very important phase-change material that used in digital versatile disks-random access memory and currently studied for the use random devices. This type of data storage achieved by fast reversible phase transition between amorphous crystalline GST upon heat pulse. Here we report pressure-induced crystalline-amorphous polymorphic transitions NaCl structured ab initio molecular dynamics calculations. We have showed onset amorphization starts at...
The discoveries of graphene and other related two-dimensional crystals have recently led to a new technology: van der Waals (vdW) heterostructures based on these atomically thin materials. Such paradigm has been proved promising for wide range applications from nanoelectronics optoelectronics spintronics. Here, using first-principles calculations, we investigate the electronic structure interface characteristics newly synthesized GaSe/graphene (GaSe/g) vdW heterostructure. We show that...
MXene supported single-atom catalysts catalyze the oxygen reduction reaction in a proton exchange membrane fuel cell.