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Comparison of HfCl4, HfI4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study
type: Information Content Entity
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. © 2016 Elsevier B.V. All rights reserved.
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related by: authorship_27983
most specific type: Document
crisid: 4765
type: Document
page end: 88
estado: published
origen: scopus
type: Generically Dependent Continuant
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related by: authorship_27989
related by: authorship_27985
has publication venue: Chemical Physics
type: Continuant
date time value: article date 4765
type: Thing
freetext keyword: B3LYP; DFT calculations; Hafnium dioxide; Hafnium precursors; IR spectroscopy; PBE
related by: authorship_27982
related by: authorship_27987
e iscopus: 2-s2.0-84963995243
related by: authorship_27988
doi: 10.1016/j.chemphys.2016.03.008
related by: authorship_27984
type: Article
volume: 472
related by: authorship_27986
page start: 81
related by: authorship_27990

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RDF description of Comparison of HfCl4, HfI4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study - http://orbis.uaslp.mx/vivo/individual/scopus4764
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date: 2026-08-25T07:00:15
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Chemical Physics
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publication venue for: Comparison of HfCl4, HfI4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study