A5056045167- Graphene research and applications
- Magnetic properties of thin films
- MXene and MAX Phase Materials
- 2D Materials and Applications
- Heusler alloys: electronic and magnetic properties
- Magnetic and transport properties of perovskites and related materials
- Metal-Organic Frameworks: Synthesis and Applications
- Covalent Organic Framework Applications
- ZnO doping and properties
- Chalcogenide Semiconductor Thin Films
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Photocatalysis Techniques
- Ferroelectric and Negative Capacitance Devices
- Photonic Crystals and Applications
- Advanced MEMS and NEMS Technologies
- Magnetic Properties and Applications
- Quantum Dots Synthesis And Properties
- Photonic and Optical Devices
- Perovskite Materials and Applications
- Metal and Thin Film Mechanics
- Catalytic Processes in Materials Science
Michigan State University
2022-2024
University of California, San Diego
2020
Universidad Nacional Autónoma de México
2020
By first-principles calculation and experimental measurements, we investigated the lithiation process in Ti4C3 Ti2Ta2C3 MXenes. Our results show successful synthesis of MXene with an interlayer distance 0.4 nm, which supposes correct delamination material. measurements also demonstrate that double-ordered alloy can store 4 times amount lithium than pristine MXene. DFT calculation, stability TixTa4–xC3 According to calculations, five MXenes are stable, where most stable 50% Ta/Ti ratio...
On the basis of screened 29 hybrid halide compounds from our prior study [Y. Li and K. Yang, Energy Environ. Sci. 12, 2233-2243 (2019)], here, we reported a systematic computational stability diagram, defect tolerance, optical absorption coefficients for these candidate materials using high-throughput first-principles calculations. We took two exemplary compounds, MA2SnI4 MA3Sb2I9, as examples to show process, they are discussed in detail. This work is expected provide detailed guide further...
Structural, electronic, and magnetic properties of two-dimensional Cr2N MXene under strain were studied. The uniaxial biaxial was considered from -5 to 5%. Phonon dispersion calculated; imaginary frequency not found for both kinds strain. density states displays an interesting relation between optical phonon gaps (OPGs), that it implies tunable thermal conductivity. When we apply tensile strain, the OPG increases; however, this is appreciable electronic dynamically stable systems...
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, magnetic properties T1 noncollinear antiferromagnetic L12-IrMn3 surface L12-IrMn3/Fe heterostructure. Furthermore, we investigate exchange bias (EB) effect in heterostructure describe its previously unknown complex coupling at interface. consider four atomic configurations arrangements, finding two stable terminations for heterostructure, which are good agreement with...
Abstract Many ligands commonly used to prepare nanoparticle catalysts with precise nanoscale features contain nitrogen (e.g., oleylamine); here, it is found that the use of nitrogen‐containing during synthesis metal oxide substantially impacts product analysis photocatalytic studies. These experimental results are confirmed via hybrid Density Functional Theory (DFT) computations materials’ electronic properties evaluate their viability as photocatalysts for reduction. This ligand...
Light-induced phase transitions offer a method to dynamically modulate topological states in bulk complex materials. Yet, next-generation devices demand nanoscale architectures with contact resistances near the quantum limit and precise control over local electronic properties. The layered material WTe$_2$ has gained attention as likely Weyl semimetal, topologically protected linear band crossings hosting massless chiral fermions. Here, we demonstrate transition facilitated by light-induced...
Abstract Two-dimensional covalent organic frameworks (2D COFs) are crystalline porous materials stacked in a layered fashion. In general, these have excellent structural tunability, which can be achieved through the various tools of synthesis. Their and nature makes them attractive candidates for electronics, optoelectronics, catalysis. However, their application is still limited due to relatively poor π -delocalization practical applications require controlling tuning electronic structure....
Two-dimensional covalent organic frameworks (2D COFs) are crystalline porous materials that stacked in a layered fashion. In general, these have excellent structural tunability, which can be achieved through the various tools of synthesis. Their and nature makes them attractive candidates for electronics, optoelectronics, catalysis. However, their application is still limited due to relatively poor $\pi$-delocalization. this paper, we computationally explore novel 2D COF architecture,...
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, magnetic properties T1 non-collinear antiferromagnetic L1$_2$-IrMn$_3$ surface L1$_2$-IrMn$_3$/Fe heterostructure. Furthermore, we investigate exchange-bias effect in heterostructure describe its previously unknown complex coupling at interface. consider four atomic configurations arrangements, finding two stable terminations for heterostructure, which are good agreement with...