Interfacial Schottky barrier modulation in Ti₃C₂/B₂S₂ heterostructures by surface functionalization and strain...

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Interfacial resistance between metals and semiconductors is crucial for electronic device performance.
• Understanding and controlling these interfaces are key to enhancing device functionality.

Purpose of the Study:

• To investigate the impact of surface functionalization and strain engineering on Ti3C2/B2S2 heterojunctions.
• To explore methods for modulating interfacial coupling, contact type, and tunneling probability.

Main Methods:

• Utilizing first-principles calculations to simulate and analyze Ti3C2/B2S2 heterojunctions.
• Examining the effects of various surface functional groups (O, F, OH) and biaxial strain.

Main Results:

• Surface functionalization effectively modulates interfacial coupling strength.
• Different functional groups (O, F, OH) dictate heterojunction contact types (p-type Schottky or n-type ohmic).
• Biaxial strain offers a versatile approach to tune contact type and tunneling probability.

Conclusions:

• Surface functionalization and strain engineering are powerful tools for interface engineering in Ti3C2/B2S2 heterojunctions.
• These strategies provide valuable insights for designing high-performance electronic devices.