Comparison of HfCl4, Hfl4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study

被引：15

作者：

Cortez-Valadez, M. ^{[1
]}

Fierro, C. ^{[2
]}

Farias-Mancilla, J. R. ^{[2
]}

Vargas-Ortiz, A. ^{[3
]}

Flores-Acosta, M. ^{[1
]}

Ramirez-Bon, R. ^{[5
]}

Enriquez-Carrejo, J. L. ^{[2
]}

Soubervielle-Montalvo, C. ^{[4
]}

Mani-Gonzalez, P. G. ^{[2
]}

机构：

[1] Univ Sonora, Dept Invest Fis, Apdo Postal 5-88, Hermosillo 83190, Sonora, Mexico

[2] Univ Autonoma Ciudad Juarez, Dept Fis & Matemat, Inst Ingn & Tecnol, Av Charro 450, Cd Juarez 32310, Chihuahua, Mexico

[3] Univ Autonoma Sinaloa, Fac Ingn Mochis, Ciudad Univ, Los Mochis 81223, Sinaloa, Mexico

[4] Univ Autonoma San Luis Potosi, Fac Ingn, Area Comp & Informat, Av Dr Manuel Nava 8, San Luis Potosi 78290, Slp, Mexico

[5] IPN, Ctr Invest & Estudios Avanzados, Unidad Queretaro, Apdo Postal 1-798, Queretaro 76001, Qro, Mexico

来源：

CHEMICAL PHYSICS | 2016年 / 472卷

关键词：

DFT calculations; Hafnium precursors; Hafnium dioxide; IR spectroscopy; B3LYP; PBE; ATOMIC LAYER DEPOSITION; HAFNIUM OXIDE; SILICON;

D O I：

10.1016/j.chemphys.2016.03.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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), Hfl(4) (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. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：81 / 88

页数：8

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