Formation and energetics of head-to-head and tail-to-tail domain walls in hafnium zirconium oxide.

180 ∘ domains walls (DWs) of head-to-head/tail-to-tail (H-H/T-T) type in ferroelectric (FE) materials are of immense interest for a comprehensive understanding of the FE attributes as well as harnessing them for new applications. Our first principles calculation suggests that such DW formation in hafnium zirconium oxide (HZO) based FEs depends on the unique attributes of the HZO unit cell, such as polar-spacer segmentation. Cross pattern of the polar and spacer segments in two neighboring domains along the polarization direction (where polar segment of one domain aligns with the spacer segment of another) boosts the stability of such DWs. We further show that low density of oxygen vacancies at the metal-HZO interface and high work function of metal electrodes are conducive for T-T DW formation. On the other hand, high density of oxygen vacancy and low work function of metal electrode favor H-H DW formation. Polarization bound charges at the DW get screened when band bending from depolarization field accumulates holes (electrons) in T-T (H-H) DW. For a comprehensive understanding, we also investigate their FE nature and domain growth mechanism. Our analysis suggests that a minimum thickness criterion of domains has to be satisfied for the stability of H-H/T-T DW and switching of the domains through such DW formation.