A5101684582- High-pressure geophysics and materials
- Solid-state spectroscopy and crystallography
- Perovskite Materials and Applications
- Advanced Condensed Matter Physics
- Chalcogenide Semiconductor Thin Films
- Electrocatalysts for Energy Conversion
- Silicon Nanostructures and Photoluminescence
- Quantum Dots Synthesis And Properties
- Topological Materials and Phenomena
- Semiconductor materials and interfaces
- Iron-based superconductors research
- Rare-earth and actinide compounds
- Semiconductor materials and devices
- Advanced Photocatalysis Techniques
- Earthquake Detection and Analysis
- Physics of Superconductivity and Magnetism
- Quantum, superfluid, helium dynamics
- Advanced Chemical Physics Studies
- Superconductivity in MgB2 and Alloys
- Ammonia Synthesis and Nitrogen Reduction
Hunan University
2017-2025
University of Washington
2020
Abstract Stability of perovskite-based photovoltaics remains a topic requiring further attention. Cation engineering influences perovskite stability, with the present-day understanding impact cations based on accelerated ageing tests at higher-than-operating temperatures (e.g. 140°C). By coupling high-throughput experimentation machine learning, we discover weak correlation between high/low-temperature stability stability-reversal behavior. At high temperatures, increasing organic cation...
In spite of recent findings about the pressure-driven insulator-to-metal phase transition, and emerging superconductivity ${\mathrm{FePS}}_{3}$ ${\mathrm{FePSe}}_{3}$, knowledge their atomic structures is still vague. Here, we investigate structural transitions ${\mathrm{FePSe}}_{3}$ from 0 to 35 GPa by using ab initio calculations. We find that ${\mathrm{FePS}}_{3}\ensuremath{-}C2/m$ B-I structure transforms B-II at 5 GPa. Then above 17 GPa,...
Electronic materials with a flat-band provide fertile foundation for exploiting emerging quantum phenomena. Progress has been made in various two-dimensional (2D) systems, especially geometric frustrated kagome lattice system and moire superlattice the study of unconventional superconductivity. However, intrinsic superconductivity not yet reported 3D systems. The orbital degree freedom might bring new vitality into field flat bands Here, we propose an orbital-designed model its realization...
Frustration in physical systems often gives rise to novel and emerging phenomena. Sustained attention has focused on the geometric lattice frustration formation of an electronic flat band. Here, we propose, as intrinsic degree freedom, that orbital would facilitate realization a Diverse flat-band models are designed by considering long-range hopping terms subsequently converted into orbital-frustrated models. As prototypical examples, explicitly illustrate such conversions two-...
Alloying structurally similar perovskites to form mixed-cation lead iodide perovskites, e.g., ${\mathrm{Cs}}_{x}\mathrm{F}{\mathrm{A}}_{(1\ensuremath{-}x)}\mathrm{Pb}{\mathrm{I}}_{3}, \mathrm{M}{\mathrm{A}}_{x}\mathrm{F}{\mathrm{A}}_{(1\ensuremath{-}x)}\mathrm{Pb}{\mathrm{I}}_{3}$, and ${\mathrm{Cs}}_{x}\mathrm{M}{\mathrm{A}}_{y}\mathrm{F}{\mathrm{A}}_{(1\ensuremath{-}x\ensuremath{-}y)}\mathrm{Pb}{\mathrm{I}}_{3}$, could improve the performance of perovskite-based solar cells light-emitting...
A new hexagonal phase of Si1−xGex alloys have been successfully synthesized through efforts in recent reports. Utilizing the combined first-principle calculations and special quasi-random model, we precisely investigated structural, electronic, optical, vibrational properties Si Ge disordered random alloys. We found a large negative deviation between calculated lattice constants within revised Perdew–Burke–Ernzerhof for solids functional linear fitting results. The electronic structures...
The δ-AlOOH can transport water into the deep mantle along cold subducting slab geotherm. We investigate hydrogen-bond symmetrization behavior of under relevant pressure-temperature condition lower using ab initio molecular dynamics (MD). static pressure 30.0 GPa be reduced to 17.0 at 300 K by finite-temperature (T) statistics, closer experimental observation ∼10.0 GPa. obtained MD simulation is related T P (GPa) + 13.9 = 0.01 (GPa/K) × (K). conclude that in exists with symmetric hydrogen...
We systematically explored the catalytic performance of a novel two dimensional material PtTe sheet for nitrogen reduction reaction (NRR) and hydrogen evolution (HER) by using first-principles calculation. Although pristine shows poor NRR HER activity, doping transition metal (TM) atoms into lattice could effectively enhance performance. Calculations show that four TM doped structures, including W-Pt18Te17, Ru-Pt18Te17, Mo-Pt18Te17, Cr-Pt18Te17, are promising catalysts on prerequisite whose...
Understanding the behavior of H2-He binary mixtures at high pressure is great importance. Two more recent experiments [J. Lim and C. S. Yoo, Phys. Rev. Lett. 120, 165301 (2018) R. Turnbull et al., ibid. 121, 195702 (2018)] are in conflict, regarding miscibility between H2 He solids pressure. On basis first-principles calculations combined with structure prediction method, we investigate for solid pressures from 0 GPa to 200 GPa. It found that there no sign chemical reactivity any H:He ratio....