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Room temperature ferroelectricity in monolayer graphene sandwiched between hexagonal boron nitride.
Nat Commun
January 2025
Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, State Key Laboratory of Mechanics and Control of Mechanical Structures, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics, Nanjing, China.
The ferroelectricity in stacked van der Waals multilayers through interlayer sliding holds great promise for ultrathin high-density memory devices, yet mostly subject to weak polarization and cryogenic operating condition. Here, we demonstrate robust room-temperature ferroelectricity in monolayer graphene sandwiched between hexagonal boron nitride layers with a rhombohedral-like stacking (i.e.
View Article and Find Full Text PDFComposition-Dependent Voltage-Driven OFF-ON Switching of Ferromagnetism in Co-Ni Oxide Microdisks.
ACS Appl Mater Interfaces
January 2025
Departament de Física, Universitat Autònoma de Barcelona, Cerdanyola del Vallès 08193, Spain.
Magneto-ionics, which refers to the modification of the magnetic properties of materials through electric-field-induced ion migration, is emerging as one of the most promising methods to develop nonvolatile energy-efficient memory and spintronic and magnetoelectric devices. Herein, the controlled generation of ferromagnetism from paramagnetic Co-Ni oxide patterned microdisks (prepared upon thermal oxidation of metallic microdisks with dissimilar Co-Ni ratios, i.e.
View Article and Find Full Text PDFQuantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene.
J Mol Model
January 2025
Department of Chemistry, Federal Institute of Education, Science and Technology of Espírito Santo, Av. Min. Salgado Filho, Vila Velha, 29106-010, Espírito Santo, Brazil.
Context: This study presents quantum chemical analysis of 14 distinct carbon-based nanostructures (CBN), ranging from simple molecules, like benzene, to more complex structures, such as coronene, which serves as an exemplary graphene-like model. The investigation focuses on elucidating the relationships between molecular orbital (MO) energies, the energy band gaps, electron occupation numbers (eON), electronic conduction, and the compound topologies, seeking to find the one that approaches most of a graphene-like structure for in silico studies. Through detailed examination of molecular properties including chemical hardness and chemical potential, we demonstrate that the electronic exchange between orbitals is directly influenced by the structural topology of the carbon-based nanostructures, as the electron occupation numbers and the molecular orbital energies.
View Article and Find Full Text PDF(ZnO) Cluster Decorated 2D Porous CN Materials as Efficient Solar Cells.
J Phys Chem A
January 2025
College of Physics Science and Technology, Yangzhou University, Yangzhou 225009, China.
Developing high-performance solar cells is a practical way to improve clean energy conversion efficiency. However, the performance of solar cells faces challenges such as fast carrier combination, poor stability, and limited solar light harvesting. Herein, we propose a strategy by decorating periodic holes in two-dimensional (2D) porous carbon-nitrogen (CN) materials with a zero-dimensional (0D) semiconducting (ZnO) cluster.
View Article and Find Full Text PDFSynthetically Relevant Post-Transition State Bifurcation Leading to Diradical and Zwitterionic Intermediates: Controlling Nonstatistical Kinetic Selectivity through Solvent Effects.
J Am Chem Soc
January 2025
Department of Chemistry, University of California-Davis, Davis, California 95616, United States.
A post-transition state surface intersection (PTSSI) between radical and zwitterionic states that causes a bifurcation in the reaction pathway was discovered through density functional theory calculations on potential energy surfaces and ab initio molecular dynamics simulations of cycloadditions between a bicyclobutane and a triazolinedione (BCB-TAD). It was predicted that changes to the solvent polarity would enable control over the dynamic selectivity in this system; indeed, experimental evidence supported this prediction. This work not only provides new insights into an unusual type of post-transition state bifurcation, but also demonstrates how the nonstatistical dynamic effects that control selectivity for such reactions can be manipulated rationally to increase the yields of synthetically useful reactions.
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