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

doi:10.1016/j.chemphys.2016.03.008

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

Departamento de Investigación en Física

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

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 language	English
Pages (from-to)	81-88
Number of pages	8
Journal	Chemical Physics
Volume	472
DOIs	https://doi.org/10.1016/j.chemphys.2016.03.008
State	Published - 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

Access to Document

10.1016/j.chemphys.2016.03.008

Cite this

Cortez-Valadez, M., Fierro, C., Farias-Mancilla, J. R., Vargas-Ortiz, A., Flores-Acosta, M., Ramírez-Bon, R., Enriquez-Carrejo, J. L., Soubervielle-Montalvo, C., & Mani-Gonzalez, P. G. (2016). Comparison of HfCl₄, HfI₄, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO₂ films deposited by ALD: A DFT study. Chemical Physics, 472, 81-88. https://doi.org/10.1016/j.chemphys.2016.03.008

@article{dc221b8133d14fb5a82aacf55fd4fc2f,

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

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.",

keywords = "B3LYP, DFT calculations, Hafnium dioxide, Hafnium precursors, IR spectroscopy, PBE",

author = "M. Cortez-Valadez and C. Fierro and Farias-Mancilla, {J. R.} and A. Vargas-Ortiz and M. Flores-Acosta and R. Ram{\'i}rez-Bon and Enriquez-Carrejo, {J. L.} and C. Soubervielle-Montalvo and Mani-Gonzalez, {P. G.}",

year = "2016",

month = jun,

day = "15",

doi = "10.1016/j.chemphys.2016.03.008",

language = "Ingl{\'e}s",

volume = "472",

pages = "81--88",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

}

Cortez-Valadez, M, Fierro, C, Farias-Mancilla, JR, Vargas-Ortiz, A, Flores-Acosta, M, Ramírez-Bon, R, Enriquez-Carrejo, JL, Soubervielle-Montalvo, C & Mani-Gonzalez, PG 2016, 'Comparison of HfCl₄, HfI₄, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO₂ films deposited by ALD: A DFT study', Chemical Physics, vol. 472, pp. 81-88. https://doi.org/10.1016/j.chemphys.2016.03.008

TY - JOUR

T1 - Comparison of HfCl4, HfI4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD

T2 - A DFT study

AU - Cortez-Valadez, M.

AU - Fierro, C.

AU - Farias-Mancilla, J. R.

AU - Vargas-Ortiz, A.

AU - Flores-Acosta, M.

AU - Ramírez-Bon, R.

AU - Enriquez-Carrejo, J. L.

AU - Soubervielle-Montalvo, C.

AU - Mani-Gonzalez, P. G.

PY - 2016/6/15

Y1 - 2016/6/15

N2 - 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.

AB - 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.

KW - B3LYP

KW - DFT calculations

KW - Hafnium dioxide

KW - Hafnium precursors

KW - IR spectroscopy

KW - PBE

UR - http://www.scopus.com/inward/record.url?scp=84963995243&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2016.03.008

DO - 10.1016/j.chemphys.2016.03.008

M3 - Artículo

SN - 0301-0104

VL - 472

SP - 81

EP - 88

JO - Chemical Physics

JF - Chemical Physics

ER -