Catalysts which can accelerate the chemical reaction show promising potentials to alleviate environmental pollution and energy crisis. However, its wide application is severely limited by the low efficiency and poor...
Effective manipulation of magnetic states is fundamentally
important
to modern data storage and electronic devices that underpin the information
age. Controlling magnetism via electric fields instead of magnetic
fields has long been envisioned as a revolutionary technology to achieve
higher energy efficiency and ultimate device miniaturization. The
electric field paradigms, however, face major challenges of volatility,
high energy cost, and low storage density. In this work, from density
functional theory simulations, we developed effective approaches to
achieve magnetic control in bilayer NiI2 via electrostatic
doping and polarization field of the ferroelectric heterostructure.
The interlayer antiferromagnetic (AFM) to ferromagnetic (FM) transition
has been observed in bilayer NiI2 when the critical electron
doping concentration reaches 0.625% due to the magnetic exchange competition
between antiferromagnetic and ferromagnetic couplings. The critical
concentration of magnetic transition can be reduced or increased depending
on the polarization direction when it is placed on the ferroelectric
substrate of Sc2CO2 as a result of polarization-induced
interfacial electron transfer. Owing to the antiferromagnetic-to-ferromagnetic
(AFM–FM) transition, the reversal of ferroelectric polarization
modulates the electronic properties dramatically due to the strong
interfacial magnetoelectric effect. The magnetic and electronic manipulation
from electrostatic doping and polarization provides feasible approaches
for next-generation electronics and spintronics.
Understanding the decisive factors of electrochemical reactions and developing the effective manipulation strategies are crucial for the rational design of highly active catalysts and renewable energy conversion technologies. In this...
Two‐dimensional materials are excellent candidates for effective gas detection due to the large surface‐volume ratio, however the controllability to adsorb/desorb the gas molecules for recycling use is still a big challenge. In this study, different from previous strategies to modulate gas adsorption behavior via strain and external electric field, a novel approach to achieve gas adsorption control via ferroelectric (FE) switching is proposed. From first principle simulations, it is found that gas molecule adsorptions on Fe and Mn doped defective graphene can be well controlled when it is placed on the surface of FE In2Se3. The adsorption energies and charge transfer can be significantly modulated when the polarization is reversed, due to the polarization dependent electron redistribution and band state shifts near the Fermi level. The hypothesis of the FE controlled gas adsorption is further supported by the adsorption variations under the electric field. These findings provide feasible approaches and design principles for the next generation gas sensors.
Stable, high-efficiency, and highly active electrocatalysts are critical for the conversion of renewable energy through overall water splitting. Our first-principles calculations identify two-dimensional conjugated metal-organic frameworks (2D c-MOFs) with dual...
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