Quantum chemical molecular dynamics analysis of the effect of oxygen vacancies and strain on dielectric characteristic of HfO2-x films

Y. Ito, K. Suzuki, H. Mura

Research output: Chapter in Book/Report/Conference proceedingConference contribution

8 Citations (Scopus)

Abstract

The effect of strain and intrinsic defects on both electronic and structural characteristics of HfO2-x used for sub-100-nm semiconductor devices was analyzed by a quantum chemical molecular dynamics analysis. The magnitude of the band gap of HfO2 decreases by about 10% under the applied strain of 5%. The stable crystallographic structure of the monoclinic HfO2 changes to a cubic-like structure under the strain. The magnitude of the band gap of the HfO2-x decreases drastically from 5.7 eV to about 1.0 eV due to the formation of an electronic state within the band gap when an oxygen vacancy is introduced to the perfect HfO 2. In the HfO2-x film, oxygen atoms near the oxygen vacancy can move drastically at temperatures higher than 800 K. Therefore, it is very important to control the chemical composition of the hafnium oxide film and to optimize the annealing condition to maintain both the high reliability and performance of the gate oxide film.

Original languageEnglish
Title of host publication2006 International Conference on Simulation of Semiconductor Process and Devices, SISPAD '06
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages150-153
Number of pages4
ISBN (Print)1424404045, 9781424404049
DOIs
Publication statusPublished - 2006 Jan 1
Event2006 International Conference on Simulation of Semiconductor Process and Devices, SISPAD '06 - Monterey, CA, United States
Duration: 2006 Sep 62006 Sep 8

Publication series

NameInternational Conference on Simulation of Semiconductor Processes and Devices, SISPAD

Conference

Conference2006 International Conference on Simulation of Semiconductor Process and Devices, SISPAD '06
CountryUnited States
CityMonterey, CA
Period06/9/606/9/8

Keywords

  • Band gap
  • HfO film
  • Lattice defect
  • Molecular dynamics
  • Reliability

ASJC Scopus subject areas

  • Engineering(all)

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