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 and Wenguang Zhu ()
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Wenjun Ding: University of Science and Technology of China
Jianbao Zhu: University of Science and Technology of China
Zhe Wang: University of Science and Technology of China
Yanfei Gao: University of Tennessee
Di Xiao: Carnegie Mellon University
Yi Gu: Washington State University
Zhenyu Zhang: 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
Wenguang Zhu: University of Science and Technology of China

Nature Communications, 2017, vol. 8, issue 1, 1-8

Abstract: 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.

Date: 2017
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DOI: 10.1038/ncomms14956

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