Toward lateral heterostructures with two-dimensional MoX₂H₂ (X = As, Sb)

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2D) lateral heterostructures (LHs) offer tunable electronic properties crucial for advanced device applications.
• Developing stable 2D materials with controllable characteristics is essential for next-generation electronics.

Purpose of the Study:

• To investigate novel 2D MoX2H2 (X = As, Sb) monolayer materials and their potential for creating stable lateral heterostructures.
• To explore the electronic properties and band gap tunability of these engineered 2D materials.

Main Methods:

• First-principles calculations were employed to study the stability and electronic properties of 2D MoX2H2 monolayers.
• The construction and properties of lateral heterostructures (nL-MoAsSb LHs) were simulated.

Main Results:

• 2D MoX2 monolayers are metallic, while hydrogenation (MoX2H2) opens band gaps (0.83 eV for MoAs2H2, 0.50 eV for MoSb2H2).
• MoX2H2 materials are stable and serve as building blocks for thermally and dynamically stable LHs.
• nL-MoAsSb LHs exhibit tunable band gaps with a linear trend based on component width and a direct-to-indirect band gap transition at n=3.

Conclusions:

• The predicted MoX2H2 and nL-MoAsSb LHs are promising 2D materials for electronic applications.
• Engineered LHs demonstrate type-II band alignment and efficient carrier separation, paving the way for practical device integration.