Comparison of HfCl4, HfI4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study

M. Cortez-Valadez, C. Fierro, J. R. Farias-Mancilla, A. Vargas-Ortiz, M. Flores-Acosta, R. Ramírez-Bon, J. L. Enriquez-Carrejo, C. Soubervielle-Montalvo, P. G. Mani-Gonzalez

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Abstract

The final structure of HfO2 films grown by atomic layer deposition (ALD) after reaction with OH- ions has been analyzed by DFT (density functional theory). The interaction of the precursors: HfCl4 (hafnium tetrachloride), HfI4 (hafnium tetraiodide), TEMA-Hf (tetrakis-ethylmethylamino hafnium), and TDMA-Hf (tetrakis-dimethylamino hafnium) with HO-H was studied employing the B3LYP (Becke 3-parameter, Lee-Yang-Parr) hybrid functional and the PBE (Perdew-Burke-Ernzerhof) generalized gradient functional. The structural evolution at the Si(100) surface has been analyzed by LDA (local density approximation). The structural parameters: bond length and bond angle, and the vibrational parameters for the optimized structures are also reported. The presence of hafnium silicate at the interface was detected. The infrared spectra and structural parameters obtained in this work agree with previously reported experimental results.

Original languageEnglish
Pages (from-to)81-88
Number of pages8
JournalChemical Physics
Volume472
DOIs
StatePublished - 15 Jun 2016

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.

Keywords

  • B3LYP
  • DFT calculations
  • Hafnium dioxide
  • Hafnium precursors
  • IR spectroscopy
  • PBE

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