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

Zhuo-Liang Yu; Chen-Ye Zhang; Qing-Shou Tan; Jia-You Tao; Xiao-Xiang Sun; Liang Luo; Fen Li; Yu-Qing Zhao; Chang Li; Lin Lang

doi:10.1088/1361-648X/ad154e

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

J Phys Condens Matter. 2024 Jan 4;36(13). doi: 10.1088/1361-648X/ad154e.

Authors

Affiliations

¹ Key Laboratory of Hunan Province on Information Photonics and Freespace Optical Communications, School of physics and electrical sciences, Hunan Institute of Science and Technology, Yueyang 414006, People's Republic of China.
² School of Physics and Electronics Science, Hunan University of Science and Technology, Xiangtan 411201, Peoples's Republic of China.

PMID: 38091623
DOI: 10.1088/1361-648X/ad154e

Abstract

With the discovery of two-dimensional (2D) ferroelectric materials such as CuInP₂S₆andα-In₂Se₃, the ferroelectric field effect transistors (Fe-FETs) based on these materials have entered a rapid-development period. The metal/semiconductor contact is an unavoidable topic in the construction of devices. In this paper, heterostructuresα-In₂Se₃/metals (Pd, Pt, Cu, Ag and Au) are discussed. According to different stacking types, the structures and energy of 160 heterostructures are calculated and compared. Whenα-In₂Se₃contacts with the Pd, Pt and Cu, theα-In₂Se₃may transforms intoβ-In₂Se₃. This phenomenon has hardly been mentioned or analyzed in previous reports. Contacting with the Au and Ag, theα-In₂Se₃maintains the original structure. The internal physical mechanism of phase transition is explained from the binding energy and the charge transfer. The paper provides sufficient theoretical support for research and development of the Fe-FETs based onα-In₂Se₃.

Keywords: 2D ferroelectric materials; first principles calculation; α-In2Se3/metal heterostructures.