Intra-interlayer competition: a key regulator for sliding ferroelectricity in hydrogen-functionalized group-III monochalcogenide monolayer

Key Points

• The aim is to understand how hydrogen functionalization affects sliding ferroelectricity in group-III monochalcogenide monolayers through competition between intra- and interlayer interactions.
• Investigated surface hydrogen functionalization effects on monolayer MX.
• Analyzed bilayer reconstruction mechanisms.
• Applied descriptor σ IR / d 2 for optimization.
• Sliding ferroelectricity is facilitated through intralayer–interlayer competition.
• Hydrogen functionalization significantly enhances ferroelectric properties.
• An optimal descriptor σ IR / d 2 is identified for efficient operation.