Kinetic Monte Carlo simulation reveals defect charge accumulation favoring ferroelectric phase formation in Hf1−xZrxO2 thin films

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Luis Azevedo Antunes - , Hochschule für angewandte Wissenschaften München (Autor:in)
  • Sebastian Obernberger - , Hochschule für angewandte Wissenschaften München (Autor:in)
  • Paul Schwermer - , Hochschule für angewandte Wissenschaften München (Autor:in)
  • Joshua Hintz - , Hochschule für angewandte Wissenschaften München (Autor:in)
  • Richard Ganser - , Hochschule für angewandte Wissenschaften München (Autor:in)
  • Uwe Schroeder - , NaMLab - Nanoelectronic materials laboratory gGmbH (Autor:in)
  • Thomas Mikolajick - , Professur für Nanoelektronik, NaMLab - Nanoelectronic materials laboratory gGmbH (Autor:in)
  • Alfred Kersch - , Hochschule für angewandte Wissenschaften München (Autor:in)

Abstract

Charged oxygen vacancies are thought to be responsible for fatigue effects in HfO2- and ZrO2-based ferroelectrics, while also supporting the formation of the ferroelectric phase. We investigate the possible influence of intrinsic electric fields generated by predominantly doubly positively charged oxygen vacancies that accumulate near the electrode and violate charge neutrality. Our calculations are based on a meticulous kinetic Monte Carlo simulation, which simultaneously treats the movement of electrons, the diffusion of oxygen defects, and their interactions that change the charge state in a self-consistent manner. It is shown that with a realistic vacancy concentration, electric fields of several MV cm − 1 can form within 2 nm of the electrode, supporting the formation of the ferroelectric phase. This effect becomes significant for thin films below 10 nm . The strength of the effect depends on the position of the defect energy level relative to the valence band offset. This dependency could be used to control the effect.

Details

OriginalspracheEnglisch
Aufsatznummer224102
FachzeitschriftJournal of applied physics
Jahrgang137
Ausgabenummer22
PublikationsstatusVeröffentlicht - 14 Juni 2025
Peer-Review-StatusJa

Externe IDs

ORCID /0000-0003-3814-0378/work/188860465

Schlagworte

ASJC Scopus Sachgebiete