posted on 2023-11-15, 11:03authored byDongyu Bai, Yihan Nie, Jing Shang, Junxian Liu, Minghao Liu, Yang Yang, Haifei Zhan, Liangzhi Kou, Yuantong Gu
Despite its prevalence in experiments,
the influence of complex
strain on material properties remains understudied due to the lack
of effective simulation methods. Here, the effects of bending, rippling,
and bubbling on the ferroelectric domains are investigated in an In2Se3 monolayer by density functional theory and
deep learning molecular dynamics simulations. Since the ferroelectric
switching barrier can be increased (decreased) by tensile (compressive)
strain, automatic polarization reversal occurs in α-In2Se3 with a strain gradient when it is subjected to bending,
rippling, or bubbling deformations to create localized ferroelectric
domains with varying sizes. The switching dynamics depends on the
magnitude of curvature and temperature, following an Arrhenius-style
relationship. This study not only provides a promising solution for
cross-scale studies using deep learning but also reveals the potential
to manipulate local polarization in ferroelectric materials through
strain engineering.