Adsorption tuning of polarity and magnetism in AgCr2S4 monolayer
arXiv:2304.05307 · doi:10.3390/ma16083058
Abstract
As a recent successfully exfoliated non van der Waals layered material, AgCrS2 has received a lot of attentions. Motivated by its structure related magnetic and ferroelectric behavior, a theoretical study on its exfoliated monolayer AgCr2S4 has been carried out in the present work. Based on density functional theory, the ground state and magnetic order of monolayer AgCr2S4 have been determined. The centrosymmetry emerges upon two-dimensional confinement and thus eliminates the bulk polarity. Moreover, two-dimensional ferromagnetism appears in the CrS2 layer of AgCr2S4 and can persist up to room temperature. The surface adsorption has also been taken into consideration, which shows a nonmonotonic effect on the ionic conductivity through ion displacement of the interlayer Ag, but has little impact on the layered magnetic structure.
arXiv comment9 pages, 5 figures, 2 tables
References in corpus (14)
- VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
- Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
- Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
- Accurate and efficient algorithm for Bader charge integration
- Ising-Type Magnetic Ordering in Atomically Thin FePS3
- Mechanical Properties of Atomically Thin Boron Nitride and the Role of Interlayer Interactions
- Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology
- A comment on "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals"
- Unusual magnetism of layered chromium sulfides MCrS2 (M=Li, Na, K, Ag, and Au)
- Magneto-elastic coupling and unconventional magnetic ordering in triangular multiferroic AgCrS2
- Tuning Magnetism in Layered Magnet VI: A Theoretical Study
- Multiferroic materials based on transition-metal dichalcogenides: Potential platform for reversible control of Dzyaloshinskii-Moriya interaction and skyrmion via electric field
- Magnetostriction and ferroelectric state in AgCrS
- Anisotropic magnetic properties and tunable conductivity in two-dimensional layered NaCrX2 (X=Te,Se,S) single crystals