Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

Wenjun Ding; Jianbao Zhu; Zhe Wang; Yanfei Gao; Di Xiao; Yi Gu; Zhenyu Zhang; Wenguang Zhu

doi:10.1038/ncomms14956

Prediction of intrinsic two-dimensional ferroelectrics in In₂Se₃ and other III₂-VI₃ van der Waals materials

Nat Commun. 2017 Apr 7:8:14956. doi: 10.1038/ncomms14956.

Authors

Wenjun Ding^{1

2

3}, Jianbao Zhu^{1

2

3

4}, Zhe Wang^{1

2

3}, Yanfei Gao^{5

6}, Di Xiao⁷, Yi Gu⁸, Zhenyu Zhang², Wenguang Zhu^{1

2

3}

Affiliations

¹ Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
² International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
³ Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, School of Physical Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.
⁴ Beijing Computational Science Research Center, Beijing 100084, China.
⁵ Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA.
⁶ Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
⁷ Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
⁸ Department of Physics and Astronomy, Washington State University, Pullman, Washington 99164, USA.

Abstract

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In₂Se₃ and other III₂-VI₃ van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In₂Se₃/graphene, exhibiting a tunable Schottky barrier, and In₂Se₃/WSe₂, showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

Publication types

Research Support, Non-U.S. Gov't