Multiferroicity driven by single-atom adsorption on the two-dimensional semiconductor ScCl₃

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• Two-dimensional (2D) transition metal halides exhibit unique electronic and magnetic properties, making them promising for spintronics.
• Most existing 2D transition metal halides are centrosymmetric and non-polar, limiting their use in nonvolatile memory applications.

Purpose of the Study:

• To investigate the potential of modifying 2D transition metal halides to achieve multiferroic properties.
• To explore the effects of single-atom adsorption on the structural, electronic, and magnetic characteristics of ScCl3 monolayers.

Main Methods:

• First-principles calculations were employed to simulate and analyze the K@ScCl3 system.
• The study focused on predicting changes in structural symmetry, electric polarization, and magnetic ordering.

Main Results:

• Adsorption of K single-atoms on ScCl3 monolayers breaks centrosymmetry, inducing a significant out-of-plane electric polarization.
• This modification results in a magnetic moment localized on Sc ions, establishing a ferromagnetic order.
• The K@ScCl3 monolayer exhibits characteristics of a ferromagnetic ferroelectric semiconductor with an estimated Curie temperature of approximately 37 K.

Conclusions:

• The K@ScCl3 monolayer represents a novel 2D multiferroic material.
• This discovery offers a new strategy for designing and realizing 2D multiferroic materials for spintronic applications and nonvolatile memories.