Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from...

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2D) materials offer unique electronic and physical properties.
• Janus materials, with their asymmetric functionalization, present novel opportunities for tailored applications.
• Exploring new 2D material families is crucial for advancing next-generation technologies.

Purpose of the Study:

• To computationally discover and characterize a new family of 48 two-dimensional Janus MXY monolayers.
• To investigate the stability, electronic structure, and potential applications of these novel materials.
• To assess their suitability for electronic, photonic, catalytic, and spintronic devices.

Main Methods:

• Density functional theory (DFT) calculations were employed for material discovery and property prediction.
• Cohesive energy and phonon dispersion analyses were performed to determine energetic and dynamic stability.
• Electronic band structure calculations were conducted to classify materials as metals or semiconductors and analyze band gaps.
• Spin-orbit coupling effects were investigated to evaluate Rashba splitting for spintronic potential.

Main Results:

• A new family of 48 Janus MXY monolayers (M=Cr, Mo, W; X=P, As, Sb, Bi; Y=halide) was identified.
• Most monolayers demonstrated energetic and dynamic stability.
• Materials were classified as metals or semiconductors with band gaps from 0.69 to 2.15 eV.
• Specific monolayers showed promise for water splitting (MoSbBr, MoSbI, WBiCl) and valleytronics (CrAsCl).
• Significant Rashba splitting was observed, indicating potential for spintronics.

Conclusions:

• The study presents a broad range of stable 2D Janus MXY materials.
• These materials possess tunable electronic properties, making them suitable for diverse applications.
• The identified Janus monolayers hold significant promise for next-generation electrical, photonic, catalytic, and spintronic technologies.