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byAK and the research community

Aug 10

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting properties suitable for a wide variety of applications. In this investigation, we conducted extensive first-principles density functional theory simulations to explore the application of four different flat borophene films as anode materials for Al, Mg, Na or Li-ion batteries. In our modelling, first the strongest binding sites were predicted and next we gradually increased the adatoms coverage until the maximum capacity was reached. Bader charge analysis was employed to evaluate the charge transfer between the adatoms and the borophene films. Nudged elastic band method was also utilized to probe the ions diffusions. We calculated the average atom adsorption energies and open-circuit voltage profiles as a function of adatoms coverage. Our findings propose the flat borophene films as electrically conductive and thermally stable anode materials with ultra high capacities of 2480 mAh/g, 1640 mAh/g and 2040 mAh/g for Mg, Na or Li-ion batteries, respectively, which distinctly outperform not only the buckled borophene but also all other 2D materials. Our study may provide useful viewpoint with respect to the possible application of flat borophene films for the design of high capacity and light weight advanced rechargeable ion batteries.

  • 4 authors
·
May 6, 2017

Creation of single vacancies in hBN with electron irradiation

Understanding electron irradiation effects is vital not only for reliable transmission electron microscopy characterization, but increasingly also for the controlled manipulation of two-dimensional materials. The displacement cross sections of monolayer hBN are measured using aberration-corrected scanning transmission electron microscopy in near ultra-high vacuum at primary beam energies between 50 and 90 keV. Damage rates below 80 keV are up to three orders of magnitude lower than previously measured at edges under poorer residual vacuum conditions where chemical etching appears to have been dominant. Notably, is possible to create single vacancies in hBN using electron irradiation, with boron almost twice as likely as nitrogen to be ejected below 80 keV. Moreover, any damage at such low energies cannot be explained by elastic knock-on, even when accounting for vibrations of the atoms. A theoretical description is developed to account for lowering of the displacement threshold due to valence ionization resulting from inelastic scattering of probe electrons, modelled using charge-constrained density functional theory molecular dynamics. Although significant reductions are found depending on the constrained charge, quantitative predictions for realistic ionization states are currently not possible. Nonetheless, there is potential for defect-engineering of hBN at the level of single vacancies using electron irradiation.

  • 9 authors
·
Mar 1, 2023

Quantum Hall Antidot as a Fractional Coulombmeter

The detection of fractionally charged quasiparticles, which arise in the fractional quantum Hall regime, is of fundamental importance for probing their exotic quantum properties. While electronic interferometers have been central to probe their statistical properties, their interpretation is often complicated by bulk-edge interactions. Antidots, potential hills in the quantum Hall regime, are particularly valuable in this context, as they overcome the geometric limitations of conventional designs and act as controlled impurities within a quantum point contact. Furthermore, antidots allow for quasiparticle charge detection through straightforward conductance measurements, replacing the need for more demanding techniques. In this work, we employ a gate-defined bilayer graphene antidot operating in the Coulomb-dominated regime to study quasiparticle tunneling in both integer and fractional quantum Hall states. We show that the gate-voltage period and the oscillation slope directly reveal the charge of the tunneling quasiparticles, providing a practical method to measure fractional charge in graphene. We report direct measurements of fractional charge, finding q = e/3 at ν= 4/3, 5/3 and 7/3, q = 2e/3 at ν= 2/3 and q = 3e/5 at ν= 3/5, while at ν= 8/3 we observe signatures of both e/3 and 2e/3 tunneling charge. The simplicity and tunability of this design open a pathway to extend antidot-based charge measurements to other van der Waals materials, establishing antidots as a powerful and broadly applicable platform to study the quantum Hall effect.

  • 9 authors
·
Sep 17, 2025