DFT investigation of HfCl 4 decomposition on hydroxylated SiO 2 : first stage of HfO 2 atomic layer deposition
2003; Elsevier BV; Volume: 27; Issue: 1-2 Linguagem: Inglês
10.1016/s0927-0256(02)00428-7
ISSN1879-0801
AutoresAlain Estève, M. Djafari Rouhani, L. Jeloaica, D. Estève,
Tópico(s)Electronic and Structural Properties of Oxides
ResumoDensity functional theory is used to address the initial stage of HfO2 growth on hydroxylated SiO2 as a part of atomic layer deposition process of HfO2 on Si(1 0 0). We perform a constrained minimization procedure to investigate the reaction pathway of the HfCl4 molecular precursor decomposition on ultra-thin SiO2. This is done through the static excitation of one single normal vibrational mode of the precursor molecule. We find a chemisorbed state with an associated 0.48 eV adsorption energy. Starting from this minimum, and using the above pathway, an activation barrier of 0.88 eV is determined to arrive at a complex intermediate. Then the reaction end product is determined giving rise to a HCl adsorbed molecule on the surface.
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