H2020Индивидуална стипендия2017–2020

BFO-Surf · Properties across dimensions: an atomistic computational study of bismuth ferrite surfaces and nanocrystals

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2017-10-01 → 2020-08-01
Финансиране от ЕС: 187 420 €
Участници: 1
Схема: MSCA-IF-EF-ST

Линиите свързват координатора с партньорите.

Накратко на български

Повърхностите на бисмутовия ферит и неговите наночастици се анализират чрез компютърни модели, за да се разбере как се променя тяхната електрическа поляризация и как тя помага при разцепването на водата. Това е важно за създаването на енергоефективна електроника и нови методи за производство на водород.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Properties across dimensions: an atomistic computational study of bismuth ferrite surfaces and nanocrystals

With an ever-increasing societal demand for energy and in the face of the current climate issues, the need for low-energy-consuming electronics and novel modes of energy production has never been greater. Ferroelectrics, materials which posses a spontaneous polarization which can be switched by an electric field, are promising energy-efficient device components for digital information storage, with the functionality relying on the manipulation of their polarization in ultrathin films. They are also promising catalysts, in particular for the splitting of water for hydrogen generation, for carbon sequestration and for pollutants removal. These reactions are thought to be triggered by changes in the chemical environment of the surface by switching the ferroelectric polarization. These applications require the use of thin films and nanoparticles, nanometer-sized materials where the role of the surface and the interface is of paramount importance in determining the resulting properties. However, the intrinsic polarization in a ferroelectric material creates polar discontinuities at the interfaces and surfaces which can cause loss of polarization and thus functionality. Thus understanding the stabilization of ferroelectricity at the nanoscale is vital for their use in the technologies of the future. The first objective of the project is to show how the interface and surface in ferroelectric materials of technological importance influence the overall polarization of the thin films and nanoparticles, and how they can stabilize it. The second aim is to understand the atomistic mechanisms underlying the application of ferroelectric to the splitting of water.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

Bismuth ferrite (BFO) is one of the few multiferroic materials at room temperature. It is of interest for use in memory elements, spintronic and photovoltaic systems, to name but a few. In all applications, the use of BFO thin films and nanoparticles is being greatly investigated, due to their greater fatigue resistance and larger polarization at modest electric fields with respect to the bulk. However, reducing the dimensionality of BFO can lead to surprising and so far unexplained behaviour. For example, recent experiments have reported the existence of a surface “skin” above bulk-truncated BFO, with different lattice parameters and phase transitions than the underlying bulk. This surface skin layer exhibits strikingly different properties from the bulk, since it is ferroelastically and ferroelectrically dead. It is thus of paramount importance, for practical applications of BFO, to understand how 2D structures (like thin films) and 1D structures (like nanocrystals) differ in their multiferroic behaviour from the relatively well understood bulk phase. Since surfaces are dominant in these two classes of systems, a good atomistic understanding of low-energy surfaces and their stability in the environment is needed. Thus, we propose a two-year project with the overall aim of studying the atomistic structure and the magnetic and polarization properties of BFO thin films and nanocrystals using using ab initio methods (density functional theory with ab initio thermodynamics).

Оригинален текст от CORDIS (на английски).

Участници

EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH · ZuerichКоординаторШвейцария