6533b836fe1ef96bd12a0a87
RESEARCH PRODUCT
Ferroelectric polarization switching induced from water adsorption in BaTiO 3 ultrathin films
Bruno DomenichiniCéline DupontPierre-marie Deleuzesubject
Molecular adsorptionMaterials scienceCondensed matter physics02 engineering and technologyDielectric021001 nanoscience & nanotechnology01 natural sciencesFerroelectricity[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryCondensed Matter::Materials ScienceAdsorption0103 physical sciences[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci][CHIM]Chemical SciencesDensity functional theory010306 general physics0210 nano-technologyPolarization (electrochemistry)ComputingMilieux_MISCELLANEOUSdescription
The influence of water on the out-of-plane polarization of ${\mathrm{BaTiO}}_{3}$ (BTO) ultrathin films is studied by means of density functional theory calculations. The adsorption is investigated for different coverages on both terminations of BTO with, for each case, all possible states of polarization, namely, paraelectric, polarized upward, and polarized downward. We thus demonstrate different behavior as a function of the termination. While ${\mathrm{H}}_{2}\mathrm{O}$ adsorbs only dissociatively on the BaO termination, with a reinforced interaction compared to BTO without out-of-plane polarization, only molecular adsorption is observed on the ${\mathrm{TiO}}_{2}$ termination. In addition, the presence of water is able to switch the polarization. Whatever the initial state of polarization is, water induces a downward state on the BaO termination and an upward polarization on the ${\mathrm{TiO}}_{2}$ one. A detailed analysis of this phenomenon is given.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-02-01 |