First-principles study of phase transition in theα-In₂Se₃/metal heterostructures

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• The rapid development of two-dimensional (2D) ferroelectric materials like CuInP2S6 and α-In2Se3 is driving advancements in ferroelectric field effect transistors (Fe-FETs).
• Understanding metal/semiconductor contacts is crucial for fabricating functional Fe-FET devices.

Purpose of the Study:

• To investigate the structural and energetic properties of α-In2Se3/metal heterostructures.
• To analyze the phase transition behavior of α-In2Se3 upon contact with various metals (Pd, Pt, Cu, Ag, Au).
• To elucidate the underlying physical mechanisms of the observed phase transitions.

Main Methods:

• Computational calculation and comparison of structures and energies for 160 α-In2Se3/metal heterostructures.
• Analysis of binding energy and charge transfer to explain phase transition mechanisms.

Main Results:

• Contact with Pd, Pt, and Cu induces a phase transition from α-In2Se3 to β-In2Se3.
• α-In2Se3 maintains its original structure when in contact with Au and Ag.
• The binding energy and charge transfer dynamics are identified as key factors governing the phase transition.

Conclusions:

• The study provides critical insights into the interfacial behavior of α-In2Se3 with different metals.
• This research offers theoretical support for the design and development of Fe-FETs utilizing α-In2Se3-based heterostructures.
• The findings highlight the importance of metal selection for maintaining the desired phase of α-In2Se3 in device applications.