Surface-engineered Mo₂B: a promising electrode material for constructing Ohmic contacts with blue phosphorene for...

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• The Schottky barrier at metal-semiconductor interfaces is crucial for carrier transport and device performance.
• Blue phosphorene (BP) is a promising semiconductor material for electronic devices.

Purpose of the Study:

• To investigate the structural and electronic properties of blue phosphorene (BP) heterostructures with Mo2B.
• To explore the impact of modifying Mo2B with oxygen (O) and hydroxyl (OH) on contact properties.
• To engineer Schottky and Ohmic contacts for enhanced device performance.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Systematic study of heterostructure properties.
• Analysis of electronic band structures and Schottky barrier heights.

Main Results:

• Strong interaction between bare Mo2B and BP destroys BP's semiconductor properties.
• BP/Mo2BO2 heterostructures exhibit p-type Schottky contacts tunable to Ohmic contacts via interlayer distance.
• BP/Mo2B(OH)2 forms robust, field-insensitive Ohmic contacts due to Fermi level pinning.

Conclusions:

• Surface modification of Mo2B is critical for achieving desired contact properties with BP.
• Tunable Schottky and Ohmic contacts can be engineered for blue phosphorene-based devices.
• This work offers insights into contact engineering for advanced electronic applications.