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

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 In 2 Se 3 and other III 2 -VI 3 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…

• NS
  National Science Foundation

  Awards: 1300223, CMMI 1300223, 61434002, EFRI-1433496, DMR-1206960, 1206960
• UD
  U.S. Department of Energy
• NE
  National Energy Research Scientific Computing Center
• NN
  National Natural Science Foundation of China

  Awards: 11634011, 2014CB921103, 11374273, and 11634011, 61434002, 11674299
• FR
  Fundamental Research Funds for the Central Universities

  Awards: WK2060190027, WK2090050027, WK2340000063
• NS
  National Supercomputing Center of Tianjin
• NS
  National Supercomputing Center, Korea Institute of Science and Technology Information
• DO
  Division of Materials Research

  Awards: 1206960, DMR-1206960
• DO
  Division of Civil, Mechanical and Manufacturing Innovation
• DO
  Division of Emerging Frontiers in Research and Innovation

  Award: EFRI-1433496