Understanding and Tuning the Electric Polarization in 2D van der Waals Ferroelectric and Moiré Materials

Two-dimensional (2D) layered ferroelectric and moiré materials have emerged as promising platforms for next-generation nanoelectronics and quantum technologies. The 2D ferroelectricity and moiré potential are strongly dependent on the strength of the out-of-plane, stacking-dependent electric polarization, which is typically weaker than in traditional bulk ferroelectric materials. In this work, we explore the impacts of atomic relaxation and interlayer charge transfer on the electric polarization by calculating the electric polarization and potential of various 2D van der Waals (vdw) materials using density functional theory and a classical physics model. A better understanding on structural impacts and tunability will be provided for the design of 2D vdw materials with larger out-of-plane electric polarization and potentials enhancing the 2D ferroelectricity and electrostatic potentials in moiré materials